1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene

C16H21Cl — CID 65176896

IUPAC1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene
SMILESCC(C)(C)c1ccc(C2=CC(Cl)CCC2)cc1
InChIInChI=1S/C16H21Cl/c1-16(2,3)14-9-7-12(8-10-14)13-5-4-6-15(17)11-13/h7-11,15H,4-6H2,1-3H3
InChIKeyDCMOEJGADKFTHA-UHFFFAOYSA-N
MW248.80 g/mol
LogP5.16
Rot. Bonds1

About 1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene

1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene (PubChem CID 65176896) has the molecular formula C16H21Cl and a molecular weight of 248.80 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene
PubChem CID65176896
Molecular FormulaC16H21Cl
Molecular Weight248.80 g/mol
Exact Mass248.13
IUPAC Name1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene
SMILESCC(C)(C)c1ccc(C2=CC(Cl)CCC2)cc1
InChIInChI=1S/C16H21Cl/c1-16(2,3)14-9-7-12(8-10-14)13-5-4-6-15(17)11-13/h7-11,15H,4-6H2,1-3H3
InChIKeyDCMOEJGADKFTHA-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.80
LogP ≤ 55.16
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

3-(4-tert-butylphenyl)cyclopent-2-en-1-amine
CID 65174409
4-(3-chlorocyclohexen-1-yl)-2-fluoro-1-(trifluoromethyl)benzene
CID 107290349
5-(3-chlorocyclohexen-1-yl)-2,3-dihydro-1-benzofuran
CID 104544423
1-(3-chlorocyclopenten-1-yl)-4-ethylbenzene
CID 65174957
1-(3-chlorocyclohexen-1-yl)-2-(trifluoromethyl)benzene
CID 65177010
2-(3-chlorocyclohexen-1-yl)-3-methylthiophene
CID 79995784
2-(3-chlorocyclohexen-1-yl)-1,3-difluorobenzene
CID 65177002
3-chloro-1-(3-ethylphenyl)cycloheptene
CID 107384098
1-(3-chlorocyclopenten-1-yl)-3-(trifluoromethyl)benzene
CID 65176048
3-[4-(trifluoromethyl)phenyl]cyclohept-2-en-1-ol
CID 107383582
3-chloro-1-(4,4-dimethylpent-2-ynyl)cyclohexene
CID 130478932
3-[(4-tert-butylphenyl)methyl]cyclohex-2-en-1-amine
CID 65171747

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene?
The IUPAC name of 1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene (CID 65176896) is 1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene?
The canonical SMILES for 1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene is CC(C)(C)c1ccc(C2=CC(Cl)CCC2)cc1.
What is the InChIKey of 1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene?
The InChIKey is DCMOEJGADKFTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl/c1-16(2,3)14-9-7-12(8-10-14)13-5-4-6-15(17)11-13/h7-11,15H,4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene?
1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene has a molecular weight of 248.80 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-chlorocyclohexen-1-yl)benzene is sourced from PubChem (CID 65176896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).