3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile

C10H9BrClFN2O — CID 168637764

IUPAC3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(Br)c1NCC(O)CCl
InChIInChI=1S/C10H9BrClFN2O/c11-9-8(13)2-1-6(4-14)10(9)15-5-7(16)3-12/h1-2,7,15-16H,3,5H2
InChIKeyBCWQWQYCSNFTDC-UHFFFAOYSA-N
MW307.55 g/mol
LogP2.47
Rot. Bonds4

About 3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile

3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile (PubChem CID 168637764) has the molecular formula C10H9BrClFN2O and a molecular weight of 307.55 g/mol. Its IUPAC name is 3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile
PubChem CID168637764
Molecular FormulaC10H9BrClFN2O
Molecular Weight307.55 g/mol
Exact Mass305.96
IUPAC Name3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(Br)c1NCC(O)CCl
InChIInChI=1S/C10H9BrClFN2O/c11-9-8(13)2-1-6(4-14)10(9)15-5-7(16)3-12/h1-2,7,15-16H,3,5H2
InChIKeyBCWQWQYCSNFTDC-UHFFFAOYSA-N
XLogP2.47
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.55
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(2,3-dichloro-6-fluoroanilino)propan-2-ol
CID 168640690
1-(2-bromo-3,4,6-trifluoroanilino)-3-chloropropan-2-ol
CID 168640617
2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile
CID 107537406
1-(6-bromo-2-chloro-3,4-difluoroanilino)-3-chloropropan-2-ol
CID 168637029
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
3-bromo-2-(bromomethyl)-4-fluorobenzonitrile
CID 131028928
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile
CID 168594955
5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile
CID 168640252
5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile
CID 168639832
4-[(3-chloro-2-hydroxypropyl)amino]-3-fluorophenol
CID 168636307
4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 113238789

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile?
The IUPAC name of 3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile (CID 168637764) is 3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile.
What is the SMILES notation for 3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile?
The canonical SMILES for 3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile is N#Cc1ccc(F)c(Br)c1NCC(O)CCl.
What is the InChIKey of 3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile?
The InChIKey is BCWQWQYCSNFTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClFN2O/c11-9-8(13)2-1-6(4-14)10(9)15-5-7(16)3-12/h1-2,7,15-16H,3,5H2.
What are the key properties of 3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile?
3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile has a molecular weight of 307.55 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorobenzonitrile is sourced from PubChem (CID 168637764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).