1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol

C10H9BrClF4NO — CID 168640904

IUPAC1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol
SMILESOC(CCl)CNc1ccc(Br)c(F)c1C(F)(F)F
InChIInChI=1S/C10H9BrClF4NO/c11-6-1-2-7(17-4-5(18)3-12)8(9(6)13)10(14,15)16/h1-2,5,17-18H,3-4H2
InChIKeyDURMBJNDZAKPSP-UHFFFAOYSA-N
MW350.54 g/mol
LogP3.62
Rot. Bonds4

About 1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol

1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol (PubChem CID 168640904) has the molecular formula C10H9BrClF4NO and a molecular weight of 350.54 g/mol. Its IUPAC name is 1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol
PubChem CID168640904
Molecular FormulaC10H9BrClF4NO
Molecular Weight350.54 g/mol
Exact Mass348.95
IUPAC Name1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol
SMILESOC(CCl)CNc1ccc(Br)c(F)c1C(F)(F)F
InChIInChI=1S/C10H9BrClF4NO/c11-6-1-2-7(17-4-5(18)3-12)8(9(6)13)10(14,15)16/h1-2,5,17-18H,3-4H2
InChIKeyDURMBJNDZAKPSP-UHFFFAOYSA-N
XLogP3.62
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol
CID 168636288
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol
CID 168638658
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol
CID 168636569
1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol
CID 168640102
4-[(3-chloro-2-hydroxypropyl)amino]-3-fluorophenol
CID 168636307
2-[(3-chloro-2-hydroxypropyl)amino]-5-fluorophenol
CID 168640962
3-bromo-6-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168593535
1-chloro-3-(2-fluoro-4-methoxyanilino)propan-2-ol
CID 168636517
1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol
CID 170856792

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol?
The IUPAC name of 1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol (CID 168640904) is 1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol.
What is the SMILES notation for 1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol?
The canonical SMILES for 1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol is OC(CCl)CNc1ccc(Br)c(F)c1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol?
The InChIKey is DURMBJNDZAKPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClF4NO/c11-6-1-2-7(17-4-5(18)3-12)8(9(6)13)10(14,15)16/h1-2,5,17-18H,3-4H2.
What are the key properties of 1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol?
1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol has a molecular weight of 350.54 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol is sourced from PubChem (CID 168640904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).