2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene

C25H36ClF3 — CID 139779235

IUPAC2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
SMILESCCCCCCC1CCC(C2CCC(c3ccc(C(F)(F)F)cc3Cl)CC2)CC1
InChIInChI=1S/C25H36ClF3/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-16-15-22(17-24(23)26)25(27,28)29/h15-21H,2-14H2,1H3
InChIKeyRSRQWMXALWKOHC-UHFFFAOYSA-N
MW429.01 g/mol
LogP9.41
Rot. Bonds7

About 2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene

2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene (PubChem CID 139779235) has the molecular formula C25H36ClF3 and a molecular weight of 429.01 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
PubChem CID139779235
Molecular FormulaC25H36ClF3
Molecular Weight429.01 g/mol
Exact Mass428.25
IUPAC Name2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
SMILESCCCCCCC1CCC(C2CCC(c3ccc(C(F)(F)F)cc3Cl)CC2)CC1
InChIInChI=1S/C25H36ClF3/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-16-15-22(17-24(23)26)25(27,28)29/h15-21H,2-14H2,1H3
InChIKeyRSRQWMXALWKOHC-UHFFFAOYSA-N
XLogP9.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.01
LogP ≤ 59.41
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-4-(trifluoromethyl)-1-[4-(4-undecylcyclohexyl)cyclohexyl]benzene
CID 139779221
2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 139779219
1-chloro-2-[4-(4-tetradecylcyclohexyl)cyclohexyl]benzene
CID 139911130
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
4-chloro-2-(difluoromethoxy)-1-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 139947282
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-hexyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385313
3-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol
CID 142282401
1-fluoro-2-(trifluoromethyl)-4-[4-(4-undecylcyclohexyl)cyclohexyl]benzene
CID 139763396
1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 139763400
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene
CID 23188474

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene (CID 139779235) is 2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene is CCCCCCC1CCC(C2CCC(c3ccc(C(F)(F)F)cc3Cl)CC2)CC1.
What is the InChIKey of 2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene?
The InChIKey is RSRQWMXALWKOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClF3/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-16-15-22(17-24(23)26)25(27,28)29/h15-21H,2-14H2,1H3.
What are the key properties of 2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene?
2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene has a molecular weight of 429.01 g/mol, XLogP of 9.41, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 139779235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).