1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene

C22H30F6 — CID 20750880

IUPAC1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene
SMILESCCCCCC1CCC(c2ccc(CCC)c(C(F)(F)F)c2C(F)(F)F)CC1
InChIInChI=1S/C22H30F6/c1-3-5-6-8-15-9-11-16(12-10-15)18-14-13-17(7-4-2)19(21(23,24)25)20(18)22(26,27)28/h13-16H,3-12H2,1-2H3
InChIKeyQBKGWGHOKJZYLL-UHFFFAOYSA-N
MW408.47 g/mol
LogP8.53
Rot. Bonds7

About 1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene

1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene (PubChem CID 20750880) has the molecular formula C22H30F6 and a molecular weight of 408.47 g/mol. Its IUPAC name is 1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene
PubChem CID20750880
Molecular FormulaC22H30F6
Molecular Weight408.47 g/mol
Exact Mass408.23
IUPAC Name1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene
SMILESCCCCCC1CCC(c2ccc(CCC)c(C(F)(F)F)c2C(F)(F)F)CC1
InChIInChI=1S/C22H30F6/c1-3-5-6-8-15-9-11-16(12-10-15)18-14-13-17(7-4-2)19(21(23,24)25)20(18)22(26,27)28/h13-16H,3-12H2,1-2H3
InChIKeyQBKGWGHOKJZYLL-UHFFFAOYSA-N
XLogP8.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 58.53
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

1-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene
CID 20750894
1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
CID 20750903
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
1-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)benzene
CID 173398550
2-(4-pentylcyclohexyl)bicyclo[3.1.0]hexa-1,3,5-triene
CID 174774005
2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene
CID 58141062
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 139779219
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene
CID 18656468

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene (CID 20750880) is 1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene is CCCCCC1CCC(c2ccc(CCC)c(C(F)(F)F)c2C(F)(F)F)CC1.
What is the InChIKey of 1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene?
The InChIKey is QBKGWGHOKJZYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F6/c1-3-5-6-8-15-9-11-16(12-10-15)18-14-13-17(7-4-2)19(21(23,24)25)20(18)22(26,27)28/h13-16H,3-12H2,1-2H3.
What are the key properties of 1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene?
1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene has a molecular weight of 408.47 g/mol, XLogP of 8.53, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylcyclohexyl)-4-propyl-2,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 20750880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).