1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile

C18H24BrN — CID 65401842

IUPAC1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H24BrN/c1-17(2,3)15-8-10-18(13-20,11-9-15)12-14-4-6-16(19)7-5-14/h4-7,15H,8-12H2,1-3H3
InChIKeyYFBPNUVIRCHVED-UHFFFAOYSA-N
MW334.30 g/mol
LogP5.74
Rot. Bonds2

About 1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile

1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile (PubChem CID 65401842) has the molecular formula C18H24BrN and a molecular weight of 334.30 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
PubChem CID65401842
Molecular FormulaC18H24BrN
Molecular Weight334.30 g/mol
Exact Mass333.11
IUPAC Name1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H24BrN/c1-17(2,3)15-8-10-18(13-20,11-9-15)12-14-4-6-16(19)7-5-14/h4-7,15H,8-12H2,1-3H3
InChIKeyYFBPNUVIRCHVED-UHFFFAOYSA-N
XLogP5.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.30
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile (CID 65401842) is 1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile?
The InChIKey is YFBPNUVIRCHVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN/c1-17(2,3)15-8-10-18(13-20,11-9-15)12-14-4-6-16(19)7-5-14/h4-7,15H,8-12H2,1-3H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile?
1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile has a molecular weight of 334.30 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65401842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).