1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol

C9H7BrClF3O — CID 107140448

IUPAC1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol
SMILESCC(O)(c1ccc(F)cc1Cl)C(F)(F)Br
InChIInChI=1S/C9H7BrClF3O/c1-8(15,9(10,13)14)6-3-2-5(12)4-7(6)11/h2-4,15H,1H3
InChIKeyZZNQSARJLNBZRF-UHFFFAOYSA-N
MW303.50 g/mol
LogP3.67
Rot. Bonds2

About 1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol

1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol (PubChem CID 107140448) has the molecular formula C9H7BrClF3O and a molecular weight of 303.50 g/mol. Its IUPAC name is 1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol
PubChem CID107140448
Molecular FormulaC9H7BrClF3O
Molecular Weight303.50 g/mol
Exact Mass301.93
IUPAC Name1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol
SMILESCC(O)(c1ccc(F)cc1Cl)C(F)(F)Br
InChIInChI=1S/C9H7BrClF3O/c1-8(15,9(10,13)14)6-3-2-5(12)4-7(6)11/h2-4,15H,1H3
InChIKeyZZNQSARJLNBZRF-UHFFFAOYSA-N
XLogP3.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-[4-[(2-chloro-4-fluorophenyl)-dihydroxy-λ4-sulfanyl]phenyl]-1,1,1-trifluoropropan-2-ol
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CID 105393736

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol?
The IUPAC name of 1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol (CID 107140448) is 1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol.
What is the SMILES notation for 1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol?
The canonical SMILES for 1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol is CC(O)(c1ccc(F)cc1Cl)C(F)(F)Br.
What is the InChIKey of 1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol?
The InChIKey is ZZNQSARJLNBZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF3O/c1-8(15,9(10,13)14)6-3-2-5(12)4-7(6)11/h2-4,15H,1H3.
What are the key properties of 1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol?
1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol has a molecular weight of 303.50 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-chloro-4-fluorophenyl)-1,1-difluoropropan-2-ol is sourced from PubChem (CID 107140448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).