4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol

C10H11ClF2O2 — CID 171893381

IUPAC4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
SMILESOC(CCCl)C(O)c1cc(F)cc(F)c1
InChIInChI=1S/C10H11ClF2O2/c11-2-1-9(14)10(15)6-3-7(12)5-8(13)4-6/h3-5,9-10,14-15H,1-2H2
InChIKeyJMJKTJKQKGUIJP-UHFFFAOYSA-N
MW236.64 g/mol
LogP1.99
Rot. Bonds4

About 4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol

4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol (PubChem CID 171893381) has the molecular formula C10H11ClF2O2 and a molecular weight of 236.64 g/mol. Its IUPAC name is 4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
PubChem CID171893381
Molecular FormulaC10H11ClF2O2
Molecular Weight236.64 g/mol
Exact Mass236.04
IUPAC Name4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
SMILESOC(CCCl)C(O)c1cc(F)cc(F)c1
InChIInChI=1S/C10H11ClF2O2/c11-2-1-9(14)10(15)6-3-7(12)5-8(13)4-6/h3-5,9-10,14-15H,1-2H2
InChIKeyJMJKTJKQKGUIJP-UHFFFAOYSA-N
XLogP1.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.64
LogP ≤ 51.99
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

(1R)-3-chloro-1-(3,5-difluorophenyl)propan-1-ol
CID 146430638
1-(3,5-difluorophenyl)propane-1,2,3-triol
CID 170817451
4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol
CID 171893737
4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol
CID 171893650
1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol
CID 171891706
1-(3-fluoro-5-methylphenyl)pentane-1,2-diol
CID 103454916
3-amino-1,2-bis(3,5-difluorophenyl)propan-1-ol
CID 65189287
4-chloro-1-pyrimidin-5-ylbutane-1,2-diol
CID 171893201
4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol
CID 171893230
1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893590
4-chloro-2-(3,5-difluorophenyl)butanoic acid
CID 90987442
3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile
CID 171862066

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol (CID 171893381) is 4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol is OC(CCCl)C(O)c1cc(F)cc(F)c1.
What is the InChIKey of 4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol?
The InChIKey is JMJKTJKQKGUIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF2O2/c11-2-1-9(14)10(15)6-3-7(12)5-8(13)4-6/h3-5,9-10,14-15H,1-2H2.
What are the key properties of 4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol?
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol has a molecular weight of 236.64 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol is sourced from PubChem (CID 171893381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).