1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol;(2R)-2-(chloromethyl)oxirane

C13H14Cl2F4O2 — CID 160712634

IUPAC1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol;(2R)-2-(chloromethyl)oxirane
SMILESClC[C@H]1CO1.OC(CCl)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H9ClF4O.C3H5ClO/c11-5-7(16)3-6-1-2-9(12)8(4-6)10(13,14)15;4-1-3-2-5-3/h1-2,4,7,16H,3,5H2;3H,1-2H2/t;3-/m.0/s1
InChIKeyRSBFUQYZARVECC-HVDRVSQOSA-N
MW349.15 g/mol
LogP3.61
Rot. Bonds4

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

1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol;(2R)-2-(chloromethyl)oxirane (PubChem CID 160712634) has the molecular formula C13H14Cl2F4O2 and a molecular weight of 349.15 g/mol. Its IUPAC name is 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol;(2R)-2-(chloromethyl)oxirane.

Molecular Properties

Compound Name1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol;(2R)-2-(chloromethyl)oxirane
PubChem CID160712634
Molecular FormulaC13H14Cl2F4O2
Molecular Weight349.15 g/mol
Exact Mass348.03
IUPAC Name1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol;(2R)-2-(chloromethyl)oxirane
SMILESClC[C@H]1CO1.OC(CCl)Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H9ClF4O.C3H5ClO/c11-5-7(16)3-6-1-2-9(12)8(4-6)10(13,14)15;4-1-3-2-5-3/h1-2,4,7,16H,3,5H2;3H,1-2H2/t;3-/m.0/s1
InChIKeyRSBFUQYZARVECC-HVDRVSQOSA-N
XLogP3.61
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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;(2R)-2-(chloromethyl)oxirane?
The IUPAC name of 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol;(2R)-2-(chloromethyl)oxirane (CID 160712634) is 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol;(2R)-2-(chloromethyl)oxirane.
What is the SMILES notation for 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol;(2R)-2-(chloromethyl)oxirane?
The canonical SMILES for 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol;(2R)-2-(chloromethyl)oxirane is ClC[C@H]1CO1.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;(2R)-2-(chloromethyl)oxirane?
The InChIKey is RSBFUQYZARVECC-HVDRVSQOSA-N. The full InChI is InChI=1S/C10H9ClF4O.C3H5ClO/c11-5-7(16)3-6-1-2-9(12)8(4-6)10(13,14)15;4-1-3-2-5-3/h1-2,4,7,16H,3,5H2;3H,1-2H2/t;3-/m.0/s1.
What are the key properties of 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol;(2R)-2-(chloromethyl)oxirane?
1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol;(2R)-2-(chloromethyl)oxirane has a molecular weight of 349.15 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol;(2R)-2-(chloromethyl)oxirane is sourced from PubChem (CID 160712634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).