4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol

C11H13ClF2O3 — CID 171894158

IUPAC4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C11H13ClF2O3/c12-6-5-9(15)10(16)7-1-3-8(4-2-7)17-11(13)14/h1-4,9-11,15-16H,5-6H2
InChIKeyYUMXKLWVLMZSRX-UHFFFAOYSA-N
MW266.67 g/mol
LogP2.31
Rot. Bonds6

About 4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol

4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol (PubChem CID 171894158) has the molecular formula C11H13ClF2O3 and a molecular weight of 266.67 g/mol. Its IUPAC name is 4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol
PubChem CID171894158
Molecular FormulaC11H13ClF2O3
Molecular Weight266.67 g/mol
Exact Mass266.05
IUPAC Name4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol
SMILESOC(CCCl)C(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C11H13ClF2O3/c12-6-5-9(15)10(16)7-1-3-8(4-2-7)17-11(13)14/h1-4,9-11,15-16H,5-6H2
InChIKeyYUMXKLWVLMZSRX-UHFFFAOYSA-N
XLogP2.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.67
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822292
(1S,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]propan-1-ol
CID 28743825
3-[4-(difluoromethoxy)phenyl]-2-fluoro-3-hydroxypropanoic acid
CID 79366363
4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol
CID 171893650
(R)-amino-[4-(difluoromethoxy)phenyl]methanol
CID 131969253
1-[4-(difluoromethoxy)phenyl]-4,4,4-trifluorobutan-1-ol
CID 64568016
2-(aminomethyl)-1-[4-(difluoromethoxy)phenyl]butan-1-ol
CID 79135604
1-[4-(difluoromethoxy)phenyl]-5-methylhexan-1-ol
CID 83158840
(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid
CID 94426491
4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171894388
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171893265

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol?
The IUPAC name of 4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol (CID 171894158) is 4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol?
The canonical SMILES for 4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol is OC(CCCl)C(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol?
The InChIKey is YUMXKLWVLMZSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2O3/c12-6-5-9(15)10(16)7-1-3-8(4-2-7)17-11(13)14/h1-4,9-11,15-16H,5-6H2.
What are the key properties of 4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol?
4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol has a molecular weight of 266.67 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol is sourced from PubChem (CID 171894158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).