1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol

C10H5BrClF7O — CID 106765023

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
SMILESOC(c1ccc(Br)c(Cl)c1F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H5BrClF7O/c11-4-2-1-3(6(13)5(4)12)7(20)8(9(14,15)16)10(17,18)19/h1-2,7-8,20H
InChIKeyNHPJSAMVJPWTFD-UHFFFAOYSA-N
MW389.49 g/mol
LogP5.02
Rot. Bonds2

About 1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol

1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol (PubChem CID 106765023) has the molecular formula C10H5BrClF7O and a molecular weight of 389.49 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
PubChem CID106765023
Molecular FormulaC10H5BrClF7O
Molecular Weight389.49 g/mol
Exact Mass387.91
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
SMILESOC(c1ccc(Br)c(Cl)c1F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H5BrClF7O/c11-4-2-1-3(6(13)5(4)12)7(20)8(9(14,15)16)10(17,18)19/h1-2,7-8,20H
InChIKeyNHPJSAMVJPWTFD-UHFFFAOYSA-N
XLogP5.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol with MolForge

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Related Compounds

1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 106648357
1-(4-bromo-3-chloro-2-fluorophenyl)-2-cyclopropylpropan-1-ol
CID 106765072
1-(4-bromo-3-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 106762188
(4-bromo-2-chloro-3-fluorophenyl)methanediol
CID 170133724
(4-bromo-3-chloro-2-fluorophenyl)-cyclopropylmethanol
CID 106761352
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfonylethanol
CID 106765069
1-(4-bromo-3-chloro-2-fluorophenyl)hexan-1-ol
CID 106761382
(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-fluorophenyl)methanol
CID 106765137
1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylsulfanylethanol
CID 106762014
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(tert-butylamino)ethanol
CID 106763745
(4-bromo-3-chloro-2-fluorophenyl)-(4-methylphenyl)methanol
CID 106761323
(4-bromo-3-chloro-2-fluorophenyl)-(4-bromo-2-fluorophenyl)methanol
CID 106761336

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol (CID 106765023) is 1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol is OC(c1ccc(Br)c(Cl)c1F)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
The InChIKey is NHPJSAMVJPWTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClF7O/c11-4-2-1-3(6(13)5(4)12)7(20)8(9(14,15)16)10(17,18)19/h1-2,7-8,20H.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol?
1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol has a molecular weight of 389.49 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol is sourced from PubChem (CID 106765023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).