1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene

C116H164Cl2F5N3O5 — CID 161158255

IUPAC1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene
SMILESC.C.CC(C)c1c(F)cccc1Cl.CC(C)c1cccc(C(=O)N(C)C)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(F)Oc1cccc(C(C)C)c1.CCNC(=O)c1cccc(C(C)C)c1.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cncc(C(C)C)c1.[H][2H]
InChIInChI=1S/2C12H17NO.C11H15FO.C11H16.C10H13Cl.C10H11F3O.C10H14O.2C10H14.C9H10ClF.C9H13N.2CH4.H2/c1-9(2)10-6-5-7-11(8-10)12(14)13(3)4;1-4-13-12(14)11-7-5-6-10(8-11)9(2)3;1-8(2)10-5-4-6-11(7-10)13-9(3)12;1-8(2)11-6-5-9(3)10(4)7-11;1-7(2)9-5-4-8(3)6-10(9)11;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-8(2)9-5-4-6-10(7-9)11-3;2*1-8(2)10-6-4-5-9(3)7-10;1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)9-4-8(3)5-10-6-9;;;/h5-9H,1-4H3;5-9H,4H2,1-3H3,(H,13,14);4-9H,1-3H3;5-8H,1-4H3;4-7H,1-3H3;3-7H,1-2H3;4-8H,1-3H3;2*4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;2*1H4;1H/i;;;;;;;;;;;;;1+1
InChIKeyUPOTXJXPYYOSIM-RKKUYXDDSA-N
MW1847.51 g/mol
LogP36.17
Rot. Bonds18

About 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene

1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene (PubChem CID 161158255) has the molecular formula C116H164Cl2F5N3O5 and a molecular weight of 1847.51 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene
PubChem CID161158255
Molecular FormulaC116H164Cl2F5N3O5
Molecular Weight1847.51 g/mol
Exact Mass1845.20
IUPAC Name1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene
SMILESC.C.CC(C)c1c(F)cccc1Cl.CC(C)c1cccc(C(=O)N(C)C)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(F)Oc1cccc(C(C)C)c1.CCNC(=O)c1cccc(C(C)C)c1.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cncc(C(C)C)c1.[H][2H]
InChIInChI=1S/2C12H17NO.C11H15FO.C11H16.C10H13Cl.C10H11F3O.C10H14O.2C10H14.C9H10ClF.C9H13N.2CH4.H2/c1-9(2)10-6-5-7-11(8-10)12(14)13(3)4;1-4-13-12(14)11-7-5-6-10(8-11)9(2)3;1-8(2)10-5-4-6-11(7-10)13-9(3)12;1-8(2)11-6-5-9(3)10(4)7-11;1-7(2)9-5-4-8(3)6-10(9)11;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-8(2)9-5-4-6-10(7-9)11-3;2*1-8(2)10-6-4-5-9(3)7-10;1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)9-4-8(3)5-10-6-9;;;/h5-9H,1-4H3;5-9H,4H2,1-3H3,(H,13,14);4-9H,1-3H3;5-8H,1-4H3;4-7H,1-3H3;3-7H,1-2H3;4-8H,1-3H3;2*4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;2*1H4;1H/i;;;;;;;;;;;;;1+1
InChIKeyUPOTXJXPYYOSIM-RKKUYXDDSA-N
XLogP36.17
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001847.51
LogP ≤ 536.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene (CID 161158255) is 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene is C.C.CC(C)c1c(F)cccc1Cl.CC(C)c1cccc(C(=O)N(C)C)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(F)Oc1cccc(C(C)C)c1.CCNC(=O)c1cccc(C(C)C)c1.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cncc(C(C)C)c1.[H][2H].
What is the InChIKey of 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene?
The InChIKey is UPOTXJXPYYOSIM-RKKUYXDDSA-N. The full InChI is InChI=1S/2C12H17NO.C11H15FO.C11H16.C10H13Cl.C10H11F3O.C10H14O.2C10H14.C9H10ClF.C9H13N.2CH4.H2/c1-9(2)10-6-5-7-11(8-10)12(14)13(3)4;1-4-13-12(14)11-7-5-6-10(8-11)9(2)3;1-8(2)10-5-4-6-11(7-10)13-9(3)12;1-8(2)11-6-5-9(3)10(4)7-11;1-7(2)9-5-4-8(3)6-10(9)11;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-8(2)9-5-4-6-10(7-9)11-3;2*1-8(2)10-6-4-5-9(3)7-10;1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)9-4-8(3)5-10-6-9;;;/h5-9H,1-4H3;5-9H,4H2,1-3H3,(H,13,14);4-9H,1-3H3;5-8H,1-4H3;4-7H,1-3H3;3-7H,1-2H3;4-8H,1-3H3;2*4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3;2*1H4;1H/i;;;;;;;;;;;;;1+1.
What are the key properties of 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene?
1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene has a molecular weight of 1847.51 g/mol, XLogP of 36.17, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;deuterium monohydride;N,N-dimethyl-3-propan-2-ylbenzamide;1,2-dimethyl-4-propan-2-ylbenzene;N-ethyl-3-propan-2-ylbenzamide;1-(1-fluoroethoxy)-3-propan-2-ylbenzene;methane;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 161158255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).