3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol

C9H9Cl2FO2 — CID 171861599

IUPAC3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol
SMILESOC(CCl)C(O)c1ccc(F)cc1Cl
InChIInChI=1S/C9H9Cl2FO2/c10-4-8(13)9(14)6-2-1-5(12)3-7(6)11/h1-3,8-9,13-14H,4H2
InChIKeyNHBZQLVUIFIBLZ-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.11
Rot. Bonds3

About 3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol

3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol (PubChem CID 171861599) has the molecular formula C9H9Cl2FO2 and a molecular weight of 239.07 g/mol. Its IUPAC name is 3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol
PubChem CID171861599
Molecular FormulaC9H9Cl2FO2
Molecular Weight239.07 g/mol
Exact Mass238.00
IUPAC Name3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol
SMILESOC(CCl)C(O)c1ccc(F)cc1Cl
InChIInChI=1S/C9H9Cl2FO2/c10-4-8(13)9(14)6-2-1-5(12)3-7(6)11/h1-3,8-9,13-14H,4H2
InChIKeyNHBZQLVUIFIBLZ-UHFFFAOYSA-N
XLogP2.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
CID 171862478
2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
CID 171862314
1-(2-chloro-5-fluorophenyl)propane-1,2,3-triol
CID 170817435
1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol
CID 171861726
3-bromo-1-(2-chloro-5-fluorophenyl)propane-1,2-diol
CID 171859545
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
3-amino-2-(2-chloro-4-fluorophenyl)-1-(2,4-dichlorophenyl)propan-1-ol
CID 65188062
(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol
CID 131038068
3-amino-1-(2-chloro-4-fluorophenyl)-2-phenylpropan-1-ol
CID 65186297
(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol;hydrochloride
CID 171161362
3-amino-1-(4-bromo-2-chlorophenyl)-2-(2-chloro-4-fluorophenyl)propan-1-ol
CID 65187535
3-amino-2-(4-bromophenyl)-1-(2-chloro-4-fluorophenyl)propan-1-ol
CID 65186256

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol (CID 171861599) is 3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol is OC(CCl)C(O)c1ccc(F)cc1Cl.
What is the InChIKey of 3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol?
The InChIKey is NHBZQLVUIFIBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2FO2/c10-4-8(13)9(14)6-2-1-5(12)3-7(6)11/h1-3,8-9,13-14H,4H2.
What are the key properties of 3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol?
3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol has a molecular weight of 239.07 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol is sourced from PubChem (CID 171861599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).