4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile

C10H9ClFNO2 — CID 171900532

IUPAC4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1c(F)cccc1Cl
InChIInChI=1S/C10H9ClFNO2/c11-6-2-1-3-7(12)9(6)10(15)8(14)4-5-13/h1-3,8,10,14-15H,4H2
InChIKeyKIMCUTVTVJLAGJ-UHFFFAOYSA-N
MW229.64 g/mol
LogP1.79
Rot. Bonds3

About 4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile

4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile (PubChem CID 171900532) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile
PubChem CID171900532
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Name4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1c(F)cccc1Cl
InChIInChI=1S/C10H9ClFNO2/c11-6-2-1-3-7(12)9(6)10(15)8(14)4-5-13/h1-3,8,10,14-15H,4H2
InChIKeyKIMCUTVTVJLAGJ-UHFFFAOYSA-N
XLogP1.79
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-fluoro-6-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900873
4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901415
3-(2,6-difluorophenyl)-3-hydroxypropanenitrile
CID 79118056
2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile
CID 79412323
4-(2-chloro-6-fluorophenyl)-3-hydroxybutanenitrile
CID 82078369
4-(3,5-dichloro-4-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900710
3-(2,6-dichlorophenyl)pentanedinitrile
CID 13034522
(2S)-2-chloro-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 94056861
(2R)-2-chloro-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 94056862
(2R)-2-amino-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 28700571
4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900790
3-(2-chloro-6-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823544

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile (CID 171900532) is 4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1c(F)cccc1Cl.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile?
The InChIKey is KIMCUTVTVJLAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO2/c11-6-2-1-3-7(12)9(6)10(15)8(14)4-5-13/h1-3,8,10,14-15H,4H2.
What are the key properties of 4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile?
4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile has a molecular weight of 229.64 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171900532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).