2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene

C20H21F5 — CID 162576999

IUPAC2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene
SMILESCC1CCC(C2=CCC(c3ccc(C(F)(F)F)c(F)c3)C(F)=C2)CC1
InChIInChI=1S/C20H21F5/c1-12-2-4-13(5-3-12)14-6-8-16(18(21)10-14)15-7-9-17(19(22)11-15)20(23,24)25/h6-7,9-13,16H,2-5,8H2,1H3
InChIKeyBLJIAVWUMQWLGO-UHFFFAOYSA-N
MW356.38 g/mol
LogP6.94
Rot. Bonds2

About 2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene

2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene (PubChem CID 162576999) has the molecular formula C20H21F5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene
PubChem CID162576999
Molecular FormulaC20H21F5
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Name2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene
SMILESCC1CCC(C2=CCC(c3ccc(C(F)(F)F)c(F)c3)C(F)=C2)CC1
InChIInChI=1S/C20H21F5/c1-12-2-4-13(5-3-12)14-6-8-16(18(21)10-14)15-7-9-17(19(22)11-15)20(23,24)25/h6-7,9-13,16H,2-5,8H2,1H3
InChIKeyBLJIAVWUMQWLGO-UHFFFAOYSA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.38
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene
CID 21134601
1,6-difluoro-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene
CID 147765310
4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 122502192
[3-fluoro-4-(trifluoromethyl)phenoxy]-[4-(4-methylcyclohexyl)phenyl]methanol
CID 162547687
2-fluoro-4-(4-pentan-2-ylcyclohexyl)-1-(trifluoromethyl)benzene
CID 162555914
1-(2,2-difluoroethenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-(2,2-difluoroethenyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]-1-(trifluoromethyl)benzene;1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 159532449
1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene
CID 23197854
2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 22915757
[4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane
CID 21363239
2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867569
(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]azetidine;hydrochloride
CID 171197362
2-[3-fluoro-4-(trifluoromethyl)phenyl]cyclobutan-1-amine
CID 107290684

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene (CID 162576999) is 2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene is CC1CCC(C2=CCC(c3ccc(C(F)(F)F)c(F)c3)C(F)=C2)CC1.
What is the InChIKey of 2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene?
The InChIKey is BLJIAVWUMQWLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5/c1-12-2-4-13(5-3-12)14-6-8-16(18(21)10-14)15-7-9-17(19(22)11-15)20(23,24)25/h6-7,9-13,16H,2-5,8H2,1H3.
What are the key properties of 2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene?
2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene has a molecular weight of 356.38 g/mol, XLogP of 6.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene is sourced from PubChem (CID 162576999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).