4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile

C12H14ClNO — CID 65251873

IUPAC4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO/c1-12(2,9-14)7-8-15-11-5-3-10(13)4-6-11/h3-6H,7-8H2,1-2H3
InChIKeyHAXDIDARQGLBCH-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.66
Rot. Bonds4

About 4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile

4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile (PubChem CID 65251873) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
PubChem CID65251873
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO/c1-12(2,9-14)7-8-15-11-5-3-10(13)4-6-11/h3-6H,7-8H2,1-2H3
InChIKeyHAXDIDARQGLBCH-UHFFFAOYSA-N
XLogP3.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(chloromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253304
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
4-[4-(2-aminoethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65251071
4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253458
4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253649
4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride
CID 82917850
2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
CID 65256549
4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246951
4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253612
1-chloro-4-(3-methoxy-3-methylbutoxy)benzene
CID 102974966
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 65250110

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile (CID 65251873) is 4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is HAXDIDARQGLBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-12(2,9-14)7-8-15-11-5-3-10(13)4-6-11/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile?
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile has a molecular weight of 223.70 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65251873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).