1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene

C21H29F3 — CID 19695503

IUPAC1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene
SMILESCCCCc1ccc(C2CCC(C/C=C/CC(F)(F)F)CC2)cc1
InChIInChI=1S/C21H29F3/c1-2-3-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-4-5-16-21(22,23)24/h4-5,8-9,12-13,18,20H,2-3,6-7,10-11,14-16H2,1H3/b5-4+
InChIKeyIJOTZRBOVNVRLV-SNAWJCMRSA-N
MW338.46 g/mol
LogP7.20
Rot. Bonds7

About 1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene

1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene (PubChem CID 19695503) has the molecular formula C21H29F3 and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene
PubChem CID19695503
Molecular FormulaC21H29F3
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene
SMILESCCCCc1ccc(C2CCC(C/C=C/CC(F)(F)F)CC2)cc1
InChIInChI=1S/C21H29F3/c1-2-3-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-4-5-16-21(22,23)24/h4-5,8-9,12-13,18,20H,2-3,6-7,10-11,14-16H2,1H3/b5-4+
InChIKeyIJOTZRBOVNVRLV-SNAWJCMRSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.46
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(E)-3-fluoroprop-2-enyl]cyclohexyl]-4-(4-pentylphenyl)benzene
CID 67864648
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1-(4-heptylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene;1-(4-octylcyclohexyl)-4-(3,3,3-trifluoropropyl)benzene
CID 88511829
1-[4-[4-(3-fluoroprop-2-enyl)cyclohexyl]cyclohexyl]-4-propylbenzene
CID 57115523
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene
CID 19798733
1-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]-4-(4-pentylphenyl)benzene
CID 19798695
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-butyl-4-[4-[(E)-2-fluoroethenyl]cyclohexyl]benzene
CID 19798870
(E)-4-[4-(4-propylphenyl)cyclohexyl]but-2-enoic acid
CID 67642965

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene?
The IUPAC name of 1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene (CID 19695503) is 1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene.
What is the SMILES notation for 1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene?
The canonical SMILES for 1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene is CCCCc1ccc(C2CCC(C/C=C/CC(F)(F)F)CC2)cc1.
What is the InChIKey of 1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene?
The InChIKey is IJOTZRBOVNVRLV-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H29F3/c1-2-3-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-4-5-16-21(22,23)24/h4-5,8-9,12-13,18,20H,2-3,6-7,10-11,14-16H2,1H3/b5-4+.
What are the key properties of 1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene?
1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene has a molecular weight of 338.46 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene is sourced from PubChem (CID 19695503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).