3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile

C10H9ClFNO — CID 84783033

IUPAC3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile
SMILESCc1cc(Cl)c(O)c(CCC#N)c1F
InChIInChI=1S/C10H9ClFNO/c1-6-5-8(11)10(14)7(9(6)12)3-2-4-13/h5,14H,2-3H2,1H3
InChIKeyANSVHKZJPKEMOJ-UHFFFAOYSA-N
MW213.64 g/mol
LogP2.95
Rot. Bonds2

About 3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile

3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile (PubChem CID 84783033) has the molecular formula C10H9ClFNO and a molecular weight of 213.64 g/mol. Its IUPAC name is 3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile
PubChem CID84783033
Molecular FormulaC10H9ClFNO
Molecular Weight213.64 g/mol
Exact Mass213.04
IUPAC Name3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile
SMILESCc1cc(Cl)c(O)c(CCC#N)c1F
InChIInChI=1S/C10H9ClFNO/c1-6-5-8(11)10(14)7(9(6)12)3-2-4-13/h5,14H,2-3H2,1H3
InChIKeyANSVHKZJPKEMOJ-UHFFFAOYSA-N
XLogP2.95
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile?
The IUPAC name of 3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile (CID 84783033) is 3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile.
What is the SMILES notation for 3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile?
The canonical SMILES for 3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile is Cc1cc(Cl)c(O)c(CCC#N)c1F.
What is the InChIKey of 3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile?
The InChIKey is ANSVHKZJPKEMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO/c1-6-5-8(11)10(14)7(9(6)12)3-2-4-13/h5,14H,2-3H2,1H3.
What are the key properties of 3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile?
3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile has a molecular weight of 213.64 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile is sourced from PubChem (CID 84783033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).