4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene

C15H15ClF4 — CID 107290351

IUPAC4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene
SMILESCC1(C)CC(c2ccc(C(F)(F)F)c(F)c2)=CC(Cl)C1
InChIInChI=1S/C15H15ClF4/c1-14(2)7-10(5-11(16)8-14)9-3-4-12(13(17)6-9)15(18,19)20/h3-6,11H,7-8H2,1-2H3
InChIKeyYERBSUGPTGCMMI-UHFFFAOYSA-N
MW306.73 g/mol
LogP5.66
Rot. Bonds1

About 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene

4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene (PubChem CID 107290351) has the molecular formula C15H15ClF4 and a molecular weight of 306.73 g/mol. Its IUPAC name is 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene
PubChem CID107290351
Molecular FormulaC15H15ClF4
Molecular Weight306.73 g/mol
Exact Mass306.08
IUPAC Name4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene
SMILESCC1(C)CC(c2ccc(C(F)(F)F)c(F)c2)=CC(Cl)C1
InChIInChI=1S/C15H15ClF4/c1-14(2)7-10(5-11(16)8-14)9-3-4-12(13(17)6-9)15(18,19)20/h3-6,11H,7-8H2,1-2H3
InChIKeyYERBSUGPTGCMMI-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.73
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene
CID 107290349
2-fluoro-4-(4-methylphenyl)-1-(trifluoromethyl)benzene
CID 21026890
3-(3-fluoro-4-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-amine
CID 65177140
4-(3-chloro-1-methylcyclopentyl)-2-fluoro-1-(trifluoromethyl)benzene
CID 107290355
1,3-dichloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]benzene
CID 134623705
2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-1-(trifluoromethyl)benzene
CID 20654453
4-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 22437537
1,2,4-trichloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]benzene
CID 134626732
4-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 122488012
4-(4-but-3-enylphenyl)-2-fluoro-1-(trifluoromethyl)benzene
CID 139764150
[2-chloro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]methanamine
CID 107289712
2-ethyl-6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384116

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene (CID 107290351) is 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene is CC1(C)CC(c2ccc(C(F)(F)F)c(F)c2)=CC(Cl)C1.
What is the InChIKey of 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene?
The InChIKey is YERBSUGPTGCMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF4/c1-14(2)7-10(5-11(16)8-14)9-3-4-12(13(17)6-9)15(18,19)20/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene?
4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene has a molecular weight of 306.73 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5,5-dimethylcyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 107290351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).