4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol

C11H12ClF3O3 — CID 171894388

IUPAC4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol
SMILESOC(CCCl)C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H12ClF3O3/c12-5-4-9(16)10(17)7-2-1-3-8(6-7)18-11(13,14)15/h1-3,6,9-10,16-17H,4-5H2
InChIKeyANPBCERXNQGODD-UHFFFAOYSA-N
MW284.66 g/mol
LogP2.61
Rot. Bonds5

About 4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol

4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol (PubChem CID 171894388) has the molecular formula C11H12ClF3O3 and a molecular weight of 284.66 g/mol. Its IUPAC name is 4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol
PubChem CID171894388
Molecular FormulaC11H12ClF3O3
Molecular Weight284.66 g/mol
Exact Mass284.04
IUPAC Name4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol
SMILESOC(CCCl)C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H12ClF3O3/c12-5-4-9(16)10(17)7-2-1-3-8(6-7)18-11(13,14)15/h1-3,6,9-10,16-17H,4-5H2
InChIKeyANPBCERXNQGODD-UHFFFAOYSA-N
XLogP2.61
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.66
LogP ≤ 52.61
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

3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171862621
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263
3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858529
3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde
CID 171894742
S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate
CID 170822522
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212
2-amino-1-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 122199367
2-chloro-2-[3-(trifluoromethoxy)phenyl]acetyl chloride
CID 87204041
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol
CID 171264181
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161781
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol?
The IUPAC name of 4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol (CID 171894388) is 4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol?
The canonical SMILES for 4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol is OC(CCCl)C(O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol?
The InChIKey is ANPBCERXNQGODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O3/c12-5-4-9(16)10(17)7-2-1-3-8(6-7)18-11(13,14)15/h1-3,6,9-10,16-17H,4-5H2.
What are the key properties of 4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol?
4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol has a molecular weight of 284.66 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol is sourced from PubChem (CID 171894388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).