1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol

C10H9ClF4O — CID 67073311

IUPAC1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
SMILESOC(CCl)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H9ClF4O/c11-5-7(16)3-6-1-2-9(12)8(4-6)10(13,14)15/h1-2,4,7,16H,3,5H2
InChIKeyVGPDTPXFCWELBQ-UHFFFAOYSA-N
MW256.63 g/mol
LogP2.99
Rot. Bonds3

About 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol

1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 67073311) has the molecular formula C10H9ClF4O and a molecular weight of 256.63 g/mol. Its IUPAC name is 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
PubChem CID67073311
Molecular FormulaC10H9ClF4O
Molecular Weight256.63 g/mol
Exact Mass256.03
IUPAC Name1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
SMILESOC(CCl)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H9ClF4O/c11-5-7(16)3-6-1-2-9(12)8(4-6)10(13,14)15/h1-2,4,7,16H,3,5H2
InChIKeyVGPDTPXFCWELBQ-UHFFFAOYSA-N
XLogP2.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.63
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol (CID 67073311) is 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol is OC(CCl)Cc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is VGPDTPXFCWELBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF4O/c11-5-7(16)3-6-1-2-9(12)8(4-6)10(13,14)15/h1-2,4,7,16H,3,5H2.
What are the key properties of 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol?
1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 256.63 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 67073311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).