3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile

C9H7ClFNO — CID 114489174

IUPAC3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cccc(Cl)c1F
InChIInChI=1S/C9H7ClFNO/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3,8,13H,4H2
InChIKeyNYEQSKHNQDXAMO-UHFFFAOYSA-N
MW199.61 g/mol
LogP2.43
Rot. Bonds2

About 3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile

3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile (PubChem CID 114489174) has the molecular formula C9H7ClFNO and a molecular weight of 199.61 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile
PubChem CID114489174
Molecular FormulaC9H7ClFNO
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cccc(Cl)c1F
InChIInChI=1S/C9H7ClFNO/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3,8,13H,4H2
InChIKeyNYEQSKHNQDXAMO-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-chloro-2-fluorophenyl)-2-(4-ethylphenyl)ethanol
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1-(3-chloro-2-fluorophenyl)-2-(ethylamino)ethanol
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(1S)-1-(3-chloro-2-fluorophenyl)ethanol
CID 64712910
(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306208
1-(3-chloro-2-fluorophenyl)-2-cyclobutylethanol
CID 65459936
1-(3-chloro-2-fluorophenyl)-2-(3,4-difluorophenyl)ethanol
CID 81263221
1-(3-chloro-2-fluorophenyl)-2-(5-chloro-2-fluorophenyl)ethanol
CID 103047803
3-(2,6-difluorophenyl)-3-hydroxypropanenitrile
CID 79118056
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile (CID 114489174) is 3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile is N#CCC(O)c1cccc(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile?
The InChIKey is NYEQSKHNQDXAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3,8,13H,4H2.
What are the key properties of 3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile?
3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile has a molecular weight of 199.61 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile is sourced from PubChem (CID 114489174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).