3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile

C9H7ClFNO — CID 84775492

IUPAC3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile
SMILESN#CCCc1cc(O)c(F)c(Cl)c1
InChIInChI=1S/C9H7ClFNO/c10-7-4-6(2-1-3-12)5-8(13)9(7)11/h4-5,13H,1-2H2
InChIKeyWITQQULZLSTFGY-UHFFFAOYSA-N
MW199.61 g/mol
LogP2.64
Rot. Bonds2

About 3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile

3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile (PubChem CID 84775492) has the molecular formula C9H7ClFNO and a molecular weight of 199.61 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile
PubChem CID84775492
Molecular FormulaC9H7ClFNO
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile
SMILESN#CCCc1cc(O)c(F)c(Cl)c1
InChIInChI=1S/C9H7ClFNO/c10-7-4-6(2-1-3-12)5-8(13)9(7)11/h4-5,13H,1-2H2
InChIKeyWITQQULZLSTFGY-UHFFFAOYSA-N
XLogP2.64
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.61
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-aminopropyl)-3-chloro-2-fluorophenol
CID 84777602
3-(3-chloro-4-hydroxy-5-methylphenyl)propanenitrile
CID 84773803
3-(3,5-dihydroxyphenyl)propanenitrile
CID 131075643
3-chloro-2,5-difluorophenol
CID 84651989
3-(3,5-dichloro-4-fluorophenyl)propan-1-ol
CID 117318967
3-(3-amino-5-chlorophenyl)propanenitrile
CID 130980330
3-(5-fluoro-2-hydroxyphenyl)propanenitrile
CID 130883570
3-[3-fluoro-5-(trifluoromethyl)phenyl]propanenitrile
CID 53434405
3-chloro-2-fluoro-5,6-dihydroxybenzonitrile
CID 117280912
3-(5-chloro-2-fluorophenyl)propanenitrile
CID 82468446
3-(3,5-dimethylphenyl)propanenitrile;ethane
CID 143620774
3-(2,4,6-trihydroxyphenyl)propanenitrile
CID 130034058

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile?
The IUPAC name of 3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile (CID 84775492) is 3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile.
What is the SMILES notation for 3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile?
The canonical SMILES for 3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile is N#CCCc1cc(O)c(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile?
The InChIKey is WITQQULZLSTFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO/c10-7-4-6(2-1-3-12)5-8(13)9(7)11/h4-5,13H,1-2H2.
What are the key properties of 3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile?
3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile has a molecular weight of 199.61 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoro-5-hydroxyphenyl)propanenitrile is sourced from PubChem (CID 84775492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).