4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol

C11H13Cl2FO2 — CID 171893650

IUPAC4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc(CCl)c(F)c1
InChIInChI=1S/C11H13Cl2FO2/c12-4-3-10(15)11(16)7-1-2-8(6-13)9(14)5-7/h1-2,5,10-11,15-16H,3-4,6H2
InChIKeyGAGZQTIUAZAEEE-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.59
Rot. Bonds5

About 4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol

4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol (PubChem CID 171893650) has the molecular formula C11H13Cl2FO2 and a molecular weight of 267.13 g/mol. Its IUPAC name is 4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol
PubChem CID171893650
Molecular FormulaC11H13Cl2FO2
Molecular Weight267.13 g/mol
Exact Mass266.03
IUPAC Name4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc(CCl)c(F)c1
InChIInChI=1S/C11H13Cl2FO2/c12-4-3-10(15)11(16)7-1-2-8(6-13)9(14)5-7/h1-2,5,10-11,15-16H,3-4,6H2
InChIKeyGAGZQTIUAZAEEE-UHFFFAOYSA-N
XLogP2.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.59
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

4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
benzyl N-[4-[4-(chloromethyl)-3-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171888275
2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid
CID 171874634
4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol
CID 171894158
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880
1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893590
4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171893697
2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid
CID 171894337
4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171894675
4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol
CID 171894537
1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol
CID 171872202
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol
CID 171893991

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol?
The IUPAC name of 4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol (CID 171893650) is 4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol?
The canonical SMILES for 4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol is OC(CCCl)C(O)c1ccc(CCl)c(F)c1.
What is the InChIKey of 4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol?
The InChIKey is GAGZQTIUAZAEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2FO2/c12-4-3-10(15)11(16)7-1-2-8(6-13)9(14)5-7/h1-2,5,10-11,15-16H,3-4,6H2.
What are the key properties of 4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol?
4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol has a molecular weight of 267.13 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol is sourced from PubChem (CID 171893650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).