2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene

C45H62F8O2 — CID 161180535

IUPAC2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene
SMILESC.C.CC1CCC(c2ccc(C(O)(F)F)cc2)CC1.CC1CCC(c2ccc(OCF)cc2)CC1.Cc1ccc(C)c(F)c1F.Cc1ccc(F)c(F)c1F.[H][H].[H][H]
InChIInChI=1S/C14H18F2O.C14H19FO.C8H8F2.C7H5F3.2CH4.2H2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15,16)17;1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16-10-15;1-5-3-4-6(2)8(10)7(5)9;1-4-2-3-5(8)7(10)6(4)9;;;;/h6-11,17H,2-5H2,1H3;6-9,11-12H,2-5,10H2,1H3;3-4H,1-2H3;2-3H,1H3;2*1H4;2*1H
InChIKeyUSJSQMJKXZTUNC-UHFFFAOYSA-N
MW786.97 g/mol
LogP15.07
Rot. Bonds5

About 2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene

2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene (PubChem CID 161180535) has the molecular formula C45H62F8O2 and a molecular weight of 786.97 g/mol. Its IUPAC name is 2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene
PubChem CID161180535
Molecular FormulaC45H62F8O2
Molecular Weight786.97 g/mol
Exact Mass786.46
IUPAC Name2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene
SMILESC.C.CC1CCC(c2ccc(C(O)(F)F)cc2)CC1.CC1CCC(c2ccc(OCF)cc2)CC1.Cc1ccc(C)c(F)c1F.Cc1ccc(F)c(F)c1F.[H][H].[H][H]
InChIInChI=1S/C14H18F2O.C14H19FO.C8H8F2.C7H5F3.2CH4.2H2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15,16)17;1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16-10-15;1-5-3-4-6(2)8(10)7(5)9;1-4-2-3-5(8)7(10)6(4)9;;;;/h6-11,17H,2-5H2,1H3;6-9,11-12H,2-5,10H2,1H3;3-4H,1-2H3;2-3H,1H3;2*1H4;2*1H
InChIKeyUSJSQMJKXZTUNC-UHFFFAOYSA-N
XLogP15.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.97
LogP ≤ 515.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene?
The IUPAC name of 2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene (CID 161180535) is 2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene.
What is the SMILES notation for 2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene?
The canonical SMILES for 2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene is C.C.CC1CCC(c2ccc(C(O)(F)F)cc2)CC1.CC1CCC(c2ccc(OCF)cc2)CC1.Cc1ccc(C)c(F)c1F.Cc1ccc(F)c(F)c1F.[H][H].[H][H].
What is the InChIKey of 2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene?
The InChIKey is USJSQMJKXZTUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O.C14H19FO.C8H8F2.C7H5F3.2CH4.2H2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15,16)17;1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16-10-15;1-5-3-4-6(2)8(10)7(5)9;1-4-2-3-5(8)7(10)6(4)9;;;;/h6-11,17H,2-5H2,1H3;6-9,11-12H,2-5,10H2,1H3;3-4H,1-2H3;2-3H,1H3;2*1H4;2*1H.
What are the key properties of 2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene?
2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene has a molecular weight of 786.97 g/mol, XLogP of 15.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1,4-dimethylbenzene;difluoro-[4-(4-methylcyclohexyl)phenyl]methanol;1-(fluoromethoxy)-4-(4-methylcyclohexyl)benzene;methane;molecular hydrogen;1,2,3-trifluoro-4-methylbenzene is sourced from PubChem (CID 161180535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).