1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol

C9H8BrClF3NO — CID 168640617

IUPAC1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol
SMILESOC(CCl)CNc1c(F)cc(F)c(F)c1Br
InChIInChI=1S/C9H8BrClF3NO/c10-7-8(14)5(12)1-6(13)9(7)15-3-4(16)2-11/h1,4,15-16H,2-3H2
InChIKeyKCBMUKHQZYWZNR-UHFFFAOYSA-N
MW318.52 g/mol
LogP2.88
Rot. Bonds4

About 1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol

1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol (PubChem CID 168640617) has the molecular formula C9H8BrClF3NO and a molecular weight of 318.52 g/mol. Its IUPAC name is 1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol
PubChem CID168640617
Molecular FormulaC9H8BrClF3NO
Molecular Weight318.52 g/mol
Exact Mass316.94
IUPAC Name1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol
SMILESOC(CCl)CNc1c(F)cc(F)c(F)c1Br
InChIInChI=1S/C9H8BrClF3NO/c10-7-8(14)5(12)1-6(13)9(7)15-3-4(16)2-11/h1,4,15-16H,2-3H2
InChIKeyKCBMUKHQZYWZNR-UHFFFAOYSA-N
XLogP2.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol
CID 168637029
1-chloro-3-(3-chloro-4,5-difluoroanilino)propan-2-ol
CID 168637483
3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile
CID 168637764
1-chloro-3-(2,4,6-tribromo-3-methylanilino)propan-2-ol
CID 168636697
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol
CID 168640102
3-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168597422
1-chloro-3-(2,3-dichloro-6-fluoroanilino)propan-2-ol
CID 168640690
4-[(3-chloro-2-hydroxypropyl)amino]-3-fluorophenol
CID 168636307
1-(4-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol
CID 168636288
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol
CID 168594296

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol?
The IUPAC name of 1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol (CID 168640617) is 1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol.
What is the SMILES notation for 1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol?
The canonical SMILES for 1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol is OC(CCl)CNc1c(F)cc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol?
The InChIKey is KCBMUKHQZYWZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF3NO/c10-7-8(14)5(12)1-6(13)9(7)15-3-4(16)2-11/h1,4,15-16H,2-3H2.
What are the key properties of 1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol?
1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol has a molecular weight of 318.52 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol is sourced from PubChem (CID 168640617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).