1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene

C18H25F3 — CID 86203773

IUPAC1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene
SMILESCCCCC1CCC(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H25F3/c1-2-3-5-14-8-10-15(11-9-14)12-16-6-4-7-17(13-16)18(19,20)21/h4,6-7,13-15H,2-3,5,8-12H2,1H3
InChIKeyJZOPMMFJBQWAGL-UHFFFAOYSA-N
MW298.39 g/mol
LogP6.24
Rot. Bonds5

About 1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene

1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene (PubChem CID 86203773) has the molecular formula C18H25F3 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene
PubChem CID86203773
Molecular FormulaC18H25F3
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene
SMILESCCCCC1CCC(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H25F3/c1-2-3-5-14-8-10-15(11-9-14)12-16-6-4-7-17(13-16)18(19,20)21/h4,6-7,13-15H,2-3,5,8-12H2,1H3
InChIKeyJZOPMMFJBQWAGL-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.39
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-Diethylbenzene
CID 8864
M-Cymene
CID 10812
3-Ethyltoluene
CID 12100
1,3-Diisopropylbenzene
CID 7450
Dodecylbenzene
CID 31237
Cyclohexylbenzene
CID 13229
1,3,5-Triisopropylbenzene
CID 12860
Undecylbenzene
CID 23194
Benzene, 1,2-dimethyl-4-(1-phenylethyl)-
CID 22570
Decylbenzene
CID 7716
1,3-Diisopropenylbenzene
CID 77353
(2.2)Paracyclophane
CID 74210

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene (CID 86203773) is 1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene is CCCCC1CCC(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene?
The InChIKey is JZOPMMFJBQWAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3/c1-2-3-5-14-8-10-15(11-9-14)12-16-6-4-7-17(13-16)18(19,20)21/h4,6-7,13-15H,2-3,5,8-12H2,1H3.
What are the key properties of 1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene?
1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene has a molecular weight of 298.39 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 86203773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).