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

C9H8BrCl2F2NO — CID 168637029

IUPAC1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol
SMILESOC(CCl)CNc1c(Br)cc(F)c(F)c1Cl
InChIInChI=1S/C9H8BrCl2F2NO/c10-5-1-6(13)8(14)7(12)9(5)15-3-4(16)2-11/h1,4,15-16H,2-3H2
InChIKeyCCLNBRBWJNLWDO-UHFFFAOYSA-N
MW334.98 g/mol
LogP3.39
Rot. Bonds4

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

1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol (PubChem CID 168637029) has the molecular formula C9H8BrCl2F2NO and a molecular weight of 334.98 g/mol. Its IUPAC name is 1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol
PubChem CID168637029
Molecular FormulaC9H8BrCl2F2NO
Molecular Weight334.98 g/mol
Exact Mass332.91
IUPAC Name1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol
SMILESOC(CCl)CNc1c(Br)cc(F)c(F)c1Cl
InChIInChI=1S/C9H8BrCl2F2NO/c10-5-1-6(13)8(14)7(12)9(5)15-3-4(16)2-11/h1,4,15-16H,2-3H2
InChIKeyCCLNBRBWJNLWDO-UHFFFAOYSA-N
XLogP3.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.98
LogP ≤ 53.39
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-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol
CID 168640617
1-(4-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol
CID 168636288
1-chloro-3-(3-chloro-4,5-difluoroanilino)propan-2-ol
CID 168637483
1-chloro-3-(2,3-dichloro-6-fluoroanilino)propan-2-ol
CID 168640690
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
1-chloro-3-(2,4,6-tribromo-3-methylanilino)propan-2-ol
CID 168636697
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
1-(3-bromo-4-chloro-5-methylanilino)-3-chloropropan-2-ol
CID 168638620
1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol
CID 168640102
1-chloro-3-[2,6-dichloro-4-(trifluoromethyl)anilino]propan-2-ol
CID 168640694
1-bromo-3-chloro-2,4,5-trifluorobenzene
CID 14978107
3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile
CID 168637764

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol?
The IUPAC name of 1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol (CID 168637029) is 1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol.
What is the SMILES notation for 1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol?
The canonical SMILES for 1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol is OC(CCl)CNc1c(Br)cc(F)c(F)c1Cl.
What is the InChIKey of 1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol?
The InChIKey is CCLNBRBWJNLWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2F2NO/c10-5-1-6(13)8(14)7(12)9(5)15-3-4(16)2-11/h1,4,15-16H,2-3H2.
What are the key properties of 1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol?
1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol has a molecular weight of 334.98 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol is sourced from PubChem (CID 168637029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).