3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol

C9H8Cl3FO2 — CID 171861860

IUPAC3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol
SMILESOC(CCl)C(O)c1cc(F)c(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl3FO2/c10-3-7(14)9(15)4-1-5(11)8(12)6(13)2-4/h1-2,7,9,14-15H,3H2
InChIKeyOKKVTOWHRDUUCT-UHFFFAOYSA-N
MW273.52 g/mol
LogP2.77
Rot. Bonds3

About 3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol

3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol (PubChem CID 171861860) has the molecular formula C9H8Cl3FO2 and a molecular weight of 273.52 g/mol. Its IUPAC name is 3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol
PubChem CID171861860
Molecular FormulaC9H8Cl3FO2
Molecular Weight273.52 g/mol
Exact Mass271.96
IUPAC Name3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol
SMILESOC(CCl)C(O)c1cc(F)c(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl3FO2/c10-3-7(14)9(15)4-1-5(11)8(12)6(13)2-4/h1-2,7,9,14-15H,3H2
InChIKeyOKKVTOWHRDUUCT-UHFFFAOYSA-N
XLogP2.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823794
tert-butyl N-[4-(3,4-dichloro-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884666
methyl 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoate
CID 171863889
1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043
1-(4-bromo-3-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863117
1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine
CID 77131117
(1S)-1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine
CID 66517409
4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol
CID 171879291
3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile
CID 171862066
3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol
CID 171861599
5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 171862293
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol (CID 171861860) is 3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol is OC(CCl)C(O)c1cc(F)c(Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol?
The InChIKey is OKKVTOWHRDUUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3FO2/c10-3-7(14)9(15)4-1-5(11)8(12)6(13)2-4/h1-2,7,9,14-15H,3H2.
What are the key properties of 3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol?
3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol has a molecular weight of 273.52 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol is sourced from PubChem (CID 171861860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).