1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene

C14H23F3 — CID 57228493

IUPAC1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene
SMILESCCCC(CCC(F)(F)F)C1CC=C(C)CC1
InChIInChI=1S/C14H23F3/c1-3-4-12(9-10-14(15,16)17)13-7-5-11(2)6-8-13/h5,12-13H,3-4,6-10H2,1-2H3
InChIKeyQFTPISWUAPKSKF-UHFFFAOYSA-N
MW248.33 g/mol
LogP5.49
Rot. Bonds5

About 1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene

1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene (PubChem CID 57228493) has the molecular formula C14H23F3 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene.

Molecular Properties

Compound Name1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene
PubChem CID57228493
Molecular FormulaC14H23F3
Molecular Weight248.33 g/mol
Exact Mass248.18
IUPAC Name1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene
SMILESCCCC(CCC(F)(F)F)C1CC=C(C)CC1
InChIInChI=1S/C14H23F3/c1-3-4-12(9-10-14(15,16)17)13-7-5-11(2)6-8-13/h5,12-13H,3-4,6-10H2,1-2H3
InChIKeyQFTPISWUAPKSKF-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.33
LogP ≤ 55.49
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

delta-Cadinene
CID 441005
Alpha-muurolene, (-)-
CID 12306047
Cyclohexene, 4-methyl-1-(1-methylethyl)-
CID 10369
p-Menth-1-ene
CID 21671
alpha-Cadinene, (+)-
CID 12306048
Naphthalene, 1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-cis)-
CID 10223
(+)-p-Menth-1-ene
CID 70954
Cyclohexene, 1-methyl-3-(1-methylethenyl)-
CID 10354
(-)-delta-Cadinene
CID 12306055
1,2,4a,5,6,8a-Hexahydro-4,7-dimethyl-1-(1-methylethyl)naphthalene
CID 101708
(-)-alpha-Amorphene
CID 12306052
(+)-alpha-Amorphene
CID 12306046

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene?
The IUPAC name of 1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene (CID 57228493) is 1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene.
What is the SMILES notation for 1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene?
The canonical SMILES for 1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene is CCCC(CCC(F)(F)F)C1CC=C(C)CC1.
What is the InChIKey of 1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene?
The InChIKey is QFTPISWUAPKSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3/c1-3-4-12(9-10-14(15,16)17)13-7-5-11(2)6-8-13/h5,12-13H,3-4,6-10H2,1-2H3.
What are the key properties of 1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene?
1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene has a molecular weight of 248.33 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1,1,1-trifluoroheptan-4-yl)cyclohexene is sourced from PubChem (CID 57228493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).