2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene

C28H42F4 — CID 139779219

IUPAC2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
SMILESCCCCCCCCCC1CCC(C2CCC(c3ccc(C(F)(F)F)cc3F)CC2)CC1
InChIInChI=1S/C28H42F4/c1-2-3-4-5-6-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)26-19-18-25(20-27(26)29)28(30,31)32/h18-24H,2-17H2,1H3
InChIKeyIXJWTDFZSQKBNR-UHFFFAOYSA-N
MW454.64 g/mol
LogP10.07
Rot. Bonds10

About 2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene

2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene (PubChem CID 139779219) has the molecular formula C28H42F4 and a molecular weight of 454.64 g/mol. Its IUPAC name is 2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
PubChem CID139779219
Molecular FormulaC28H42F4
Molecular Weight454.64 g/mol
Exact Mass454.32
IUPAC Name2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
SMILESCCCCCCCCCC1CCC(C2CCC(c3ccc(C(F)(F)F)cc3F)CC2)CC1
InChIInChI=1S/C28H42F4/c1-2-3-4-5-6-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)26-19-18-25(20-27(26)29)28(30,31)32/h18-24H,2-17H2,1H3
InChIKeyIXJWTDFZSQKBNR-UHFFFAOYSA-N
XLogP10.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 139779235
2-chloro-4-(trifluoromethyl)-1-[4-(4-undecylcyclohexyl)cyclohexyl]benzene
CID 139779221
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198
2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 139457155
4-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]-N-methylcyclohexan-1-amine
CID 145235108
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
1-fluoro-2-(trifluoromethyl)-4-[4-(4-undecylcyclohexyl)cyclohexyl]benzene
CID 139763396
1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 139763400
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737924

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene (CID 139779219) is 2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene is CCCCCCCCCC1CCC(C2CCC(c3ccc(C(F)(F)F)cc3F)CC2)CC1.
What is the InChIKey of 2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene?
The InChIKey is IXJWTDFZSQKBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F4/c1-2-3-4-5-6-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)26-19-18-25(20-27(26)29)28(30,31)32/h18-24H,2-17H2,1H3.
What are the key properties of 2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene?
2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene has a molecular weight of 454.64 g/mol, XLogP of 10.07, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 139779219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).