1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol

C10H8BrCl4FO — CID 21406975

IUPAC1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol
SMILESOC(CBr)(CC(Cl)(Cl)Cl)c1cc(F)cc(Cl)c1
InChIInChI=1S/C10H8BrCl4FO/c11-5-9(17,4-10(13,14)15)6-1-7(12)3-8(16)2-6/h1-3,17H,4-5H2
InChIKeyMXYORBZYNMUZLO-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.82
Rot. Bonds3

About 1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol

1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol (PubChem CID 21406975) has the molecular formula C10H8BrCl4FO and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol.

Molecular Properties

Compound Name1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol
PubChem CID21406975
Molecular FormulaC10H8BrCl4FO
Molecular Weight384.89 g/mol
Exact Mass381.85
IUPAC Name1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol
SMILESOC(CBr)(CC(Cl)(Cl)Cl)c1cc(F)cc(Cl)c1
InChIInChI=1S/C10H8BrCl4FO/c11-5-9(17,4-10(13,14)15)6-1-7(12)3-8(16)2-6/h1-3,17H,4-5H2
InChIKeyMXYORBZYNMUZLO-UHFFFAOYSA-N
XLogP4.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.82
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-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol?
The IUPAC name of 1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol (CID 21406975) is 1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol.
What is the SMILES notation for 1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol?
The canonical SMILES for 1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol is OC(CBr)(CC(Cl)(Cl)Cl)c1cc(F)cc(Cl)c1.
What is the InChIKey of 1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol?
The InChIKey is MXYORBZYNMUZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrCl4FO/c11-5-9(17,4-10(13,14)15)6-1-7(12)3-8(16)2-6/h1-3,17H,4-5H2.
What are the key properties of 1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol?
1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol has a molecular weight of 384.89 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,4,4-trichloro-2-(3-chloro-5-fluorophenyl)butan-2-ol is sourced from PubChem (CID 21406975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).