1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine

C114H157Cl2F2N3O4 — CID 157167208

IUPAC1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine
SMILESCC(C)c1c(F)cccc1Cl.CC(C)c1cccc(C(=O)N(C)C)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.Cc1cccc(C(C)C)c1.Cc1cncc(C(C)C)c1
InChIInChI=1S/2C12H17NO.C11H15FO.C11H16.C10H13Cl.C10H14O.3C10H14.C9H10ClF.C9H13N/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;1-8(2)9-5-4-6-10(7-9)11-3;3*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;4-8H,1-3H3;3*4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3
InChIKeyANBBSVBVMGJZLP-UHFFFAOYSA-N
MW1742.43 g/mol
LogP34.06
Rot. Bonds17

About 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine

1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine (PubChem CID 157167208) has the molecular formula C114H157Cl2F2N3O4 and a molecular weight of 1742.43 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine
PubChem CID157167208
Molecular FormulaC114H157Cl2F2N3O4
Molecular Weight1742.43 g/mol
Exact Mass1740.15
IUPAC Name1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine
SMILESCC(C)c1c(F)cccc1Cl.CC(C)c1cccc(C(=O)N(C)C)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.Cc1cccc(C(C)C)c1.Cc1cncc(C(C)C)c1
InChIInChI=1S/2C12H17NO.C11H15FO.C11H16.C10H13Cl.C10H14O.3C10H14.C9H10ClF.C9H13N/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;1-8(2)9-5-4-6-10(7-9)11-3;3*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;4-8H,1-3H3;3*4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3
InChIKeyANBBSVBVMGJZLP-UHFFFAOYSA-N
XLogP34.06
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001742.43
LogP ≤ 534.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine with MolForge

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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;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine?
The IUPAC name of 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine (CID 157167208) is 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine.
What is the SMILES notation for 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine?
The canonical SMILES for 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine is CC(C)c1c(F)cccc1Cl.CC(C)c1cccc(C(=O)N(C)C)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.Cc1cccc(C(C)C)c1.Cc1cncc(C(C)C)c1.
What is the InChIKey of 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine?
The InChIKey is ANBBSVBVMGJZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H17NO.C11H15FO.C11H16.C10H13Cl.C10H14O.3C10H14.C9H10ClF.C9H13N/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;1-8(2)9-5-4-6-10(7-9)11-3;3*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;4-8H,1-3H3;3*4-8H,1-3H3;3-6H,1-2H3;4-7H,1-3H3.
What are the key properties of 1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine?
1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-4-methyl-1-propan-2-ylbenzene;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine has a molecular weight of 1742.43 g/mol, XLogP of 34.06, 17 rotatable bonds, 1 hydrogen bond donors, and 5 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;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;1-methoxy-3-propan-2-ylbenzene;tris(1-methyl-3-propan-2-ylbenzene);3-methyl-5-propan-2-ylpyridine is sourced from PubChem (CID 157167208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).