1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol

C9H9BrCl2FNO — CID 168640102

IUPAC1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol
SMILESOC(CCl)CNc1cc(Br)cc(Cl)c1F
InChIInChI=1S/C9H9BrCl2FNO/c10-5-1-7(12)9(13)8(2-5)14-4-6(15)3-11/h1-2,6,14-15H,3-4H2
InChIKeyBMINYKXURBTOQU-UHFFFAOYSA-N
MW316.99 g/mol
LogP3.25
Rot. Bonds4

About 1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol

1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol (PubChem CID 168640102) has the molecular formula C9H9BrCl2FNO and a molecular weight of 316.99 g/mol. Its IUPAC name is 1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol
PubChem CID168640102
Molecular FormulaC9H9BrCl2FNO
Molecular Weight316.99 g/mol
Exact Mass314.92
IUPAC Name1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol
SMILESOC(CCl)CNc1cc(Br)cc(Cl)c1F
InChIInChI=1S/C9H9BrCl2FNO/c10-5-1-7(12)9(13)8(2-5)14-4-6(15)3-11/h1-2,6,14-15H,3-4H2
InChIKeyBMINYKXURBTOQU-UHFFFAOYSA-N
XLogP3.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.99
LogP ≤ 53.25
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'}

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Related Compounds

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-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
1-(3-bromo-5-chloroanilino)-3-chloropropan-2-ol
CID 168636370
1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol
CID 168637029
1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol
CID 170856792
1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol
CID 168640617
1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol
CID 168640904
2,4-dichloro-6-[(3-chloro-2-hydroxypropyl)amino]phenol
CID 168636495
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
2-[(3-chloro-2-hydroxypropyl)amino]-5-fluorophenol
CID 168640962
4-[(3-chloro-2-hydroxypropyl)amino]-3-fluorophenol
CID 168636307

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol?
The IUPAC name of 1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol (CID 168640102) is 1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol.
What is the SMILES notation for 1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol?
The canonical SMILES for 1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol is OC(CCl)CNc1cc(Br)cc(Cl)c1F.
What is the InChIKey of 1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol?
The InChIKey is BMINYKXURBTOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrCl2FNO/c10-5-1-7(12)9(13)8(2-5)14-4-6(15)3-11/h1-2,6,14-15H,3-4H2.
What are the key properties of 1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol?
1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol has a molecular weight of 316.99 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol is sourced from PubChem (CID 168640102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).