4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile

C10H8Cl2FNO2 — CID 171900790

IUPAC4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C10H8Cl2FNO2/c11-6-3-5(4-7(12)9(6)13)10(16)8(15)1-2-14/h3-4,8,10,15-16H,1H2
InChIKeyCCNKDMZRASOYAM-UHFFFAOYSA-N
MW264.08 g/mol
LogP2.44
Rot. Bonds3

About 4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile

4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile (PubChem CID 171900790) has the molecular formula C10H8Cl2FNO2 and a molecular weight of 264.08 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile
PubChem CID171900790
Molecular FormulaC10H8Cl2FNO2
Molecular Weight264.08 g/mol
Exact Mass262.99
IUPAC Name4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C10H8Cl2FNO2/c11-6-3-5(4-7(12)9(6)13)10(16)8(15)1-2-14/h3-4,8,10,15-16H,1H2
InChIKeyCCNKDMZRASOYAM-UHFFFAOYSA-N
XLogP2.44
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.08
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900712
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
4-(5-chloro-6-methoxy-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171901068
4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171900866
4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171900704
3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
CID 170825846
4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900532
3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 171901873
4-(6-chloro-5-methyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900665
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
4-(3,5-dichloro-4-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900710
4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900883

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile (CID 171900790) is 4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile?
The InChIKey is CCNKDMZRASOYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2FNO2/c11-6-3-5(4-7(12)9(6)13)10(16)8(15)1-2-14/h3-4,8,10,15-16H,1H2.
What are the key properties of 4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile?
4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile has a molecular weight of 264.08 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171900790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).