1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile

C18H25NO — CID 94697357

IUPAC1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile
SMILESCC(C)(C)c1ccc(OCC2(C#N)CCCCC2)cc1
InChIInChI=1S/C18H25NO/c1-17(2,3)15-7-9-16(10-8-15)20-14-18(13-19)11-5-4-6-12-18/h7-10H,4-6,11-12,14H2,1-3H3
InChIKeyVCBYFLIZDAKMJM-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.84
Rot. Bonds3

About 1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile

1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile (PubChem CID 94697357) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile
PubChem CID94697357
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile
SMILESCC(C)(C)c1ccc(OCC2(C#N)CCCCC2)cc1
InChIInChI=1S/C18H25NO/c1-17(2,3)15-7-9-16(10-8-15)20-14-18(13-19)11-5-4-6-12-18/h7-10H,4-6,11-12,14H2,1-3H3
InChIKeyVCBYFLIZDAKMJM-UHFFFAOYSA-N
XLogP4.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile (CID 94697357) is 1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile is CC(C)(C)c1ccc(OCC2(C#N)CCCCC2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile?
The InChIKey is VCBYFLIZDAKMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-17(2,3)15-7-9-16(10-8-15)20-14-18(13-19)11-5-4-6-12-18/h7-10H,4-6,11-12,14H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile?
1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile has a molecular weight of 271.40 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenoxy)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 94697357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).