2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene

C24H34F4O — CID 14985102

IUPAC2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C24H34F4O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-23(22(25)16-21)29-24(26,27)28/h14-20H,2-13H2,1H3
InChIKeySPEADGQHDUJBNE-UHFFFAOYSA-N
MW414.53 g/mol
LogP8.38
Rot. Bonds7

About 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene

2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene (PubChem CID 14985102) has the molecular formula C24H34F4O and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene
PubChem CID14985102
Molecular FormulaC24H34F4O
Molecular Weight414.53 g/mol
Exact Mass414.25
IUPAC Name2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C24H34F4O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-23(22(25)16-21)29-24(26,27)28/h14-20H,2-13H2,1H3
InChIKeySPEADGQHDUJBNE-UHFFFAOYSA-N
XLogP8.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene (CID 14985102) is 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene is CCCCCC1CCC(C2CCC(c3ccc(OC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene?
The InChIKey is SPEADGQHDUJBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F4O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-23(22(25)16-21)29-24(26,27)28/h14-20H,2-13H2,1H3.
What are the key properties of 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene?
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene has a molecular weight of 414.53 g/mol, XLogP of 8.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 14985102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).