3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile

C11H11ClFNO — CID 114867065

IUPAC3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H11ClFNO/c1-11(2,6-14)10(15)8-4-3-7(12)5-9(8)13/h3-5,10,15H,1-2H3
InChIKeySMLMGTAYVMSZGB-UHFFFAOYSA-N
MW227.67 g/mol
LogP3.06
Rot. Bonds2

About 3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile

3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile (PubChem CID 114867065) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
PubChem CID114867065
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H11ClFNO/c1-11(2,6-14)10(15)8-4-3-7(12)5-9(8)13/h3-5,10,15H,1-2H3
InChIKeySMLMGTAYVMSZGB-UHFFFAOYSA-N
XLogP3.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137347
1-(4-chloro-2-fluorophenyl)-2-ethoxy-2-methylpropan-1-ol
CID 116713638
1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 103457370
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79137072
1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol
CID 114190163
1-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-1-ol
CID 79177590
(4-tert-butylthiadiazol-5-yl)-(4-chloro-2-fluorophenyl)methanol
CID 105119916
3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanenitrile
CID 116940397
1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 114867052
(1S,2R)-1-amino-1-(4-chloro-2-fluorophenyl)propan-2-ol;hydrochloride
CID 171161283
1-(4-chloro-2-fluorophenyl)-2-methylprop-2-en-1-amine
CID 79180085
1-(4-chloro-2-fluorophenyl)-3-methylbutan-1-ol
CID 63082094

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile (CID 114867065) is 3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile is CC(C)(C#N)C(O)c1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The InChIKey is SMLMGTAYVMSZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c1-11(2,6-14)10(15)8-4-3-7(12)5-9(8)13/h3-5,10,15H,1-2H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile?
3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile has a molecular weight of 227.67 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 114867065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).