3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile

C15H18ClN — CID 65017310

IUPAC3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile
SMILESCC(C)(C)C1CC(C#N)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClN/c1-14(2,3)12-8-15(9-12,10-17)11-4-6-13(16)7-5-11/h4-7,12H,8-9H2,1-3H3
InChIKeyYRNHMEWYKRTPHK-UHFFFAOYSA-N
MW247.77 g/mol
LogP4.56
Rot. Bonds1

About 3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile

3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile (PubChem CID 65017310) has the molecular formula C15H18ClN and a molecular weight of 247.77 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile
PubChem CID65017310
Molecular FormulaC15H18ClN
Molecular Weight247.77 g/mol
Exact Mass247.11
IUPAC Name3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile
SMILESCC(C)(C)C1CC(C#N)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClN/c1-14(2,3)12-8-15(9-12,10-17)11-4-6-13(16)7-5-11/h4-7,12H,8-9H2,1-3H3
InChIKeyYRNHMEWYKRTPHK-UHFFFAOYSA-N
XLogP4.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-tert-butyl-1-(4-nitrophenyl)cyclobutane-1-carbonitrile
CID 103193782
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1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile
CID 58246301
2-(4-chlorophenyl)cyclopropane-1,1-dicarbonitrile
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5-(4-chlorophenyl)-2-(methoxymethyl)spiro[2.3]hexane-5-carbonitrile
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(3S)-3-(4-chlorophenyl)oxolane-3-carbonitrile
CID 97052382
trans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
CID 102301462
3-(2-methylbut-3-yn-2-ylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64906503
4-(4-chlorophenyl)-1-(cyclopentylmethyl)piperidine-4-carbonitrile
CID 146458821
1-(4-fluorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile
CID 65016673
3-methyl-1-pyridin-4-ylcyclobutane-1-carbonitrile
CID 80524343
3-(2,2-dimethylpropylamino)-1-phenylcyclobutane-1-carbonitrile
CID 64905056

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile (CID 65017310) is 3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile is CC(C)(C)C1CC(C#N)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile?
The InChIKey is YRNHMEWYKRTPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN/c1-14(2,3)12-8-15(9-12,10-17)11-4-6-13(16)7-5-11/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile?
3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile has a molecular weight of 247.77 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 65017310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).