2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile

C10H9BrF2N2O — CID 106172235

IUPAC2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
SMILESN#Cc1ccc(NCC(F)(F)CO)cc1Br
InChIInChI=1S/C10H9BrF2N2O/c11-9-3-8(2-1-7(9)4-14)15-5-10(12,13)6-16/h1-3,15-16H,5-6H2
InChIKeyZBMSWIHAJBSFKP-UHFFFAOYSA-N
MW291.10 g/mol
LogP2.36
Rot. Bonds4

About 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile

2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile (PubChem CID 106172235) has the molecular formula C10H9BrF2N2O and a molecular weight of 291.10 g/mol. Its IUPAC name is 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
PubChem CID106172235
Molecular FormulaC10H9BrF2N2O
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC Name2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
SMILESN#Cc1ccc(NCC(F)(F)CO)cc1Br
InChIInChI=1S/C10H9BrF2N2O/c11-9-3-8(2-1-7(9)4-14)15-5-10(12,13)6-16/h1-3,15-16H,5-6H2
InChIKeyZBMSWIHAJBSFKP-UHFFFAOYSA-N
XLogP2.36
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
CID 106178629
2-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112736065
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865829
2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 107276450
4-(4-aminobutylamino)-2-bromobenzonitrile
CID 107278491
2-bromo-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188967
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374
2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 107276540
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
CID 107280607
2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
CID 107276396

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile (CID 106172235) is 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile is N#Cc1ccc(NCC(F)(F)CO)cc1Br.
What is the InChIKey of 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile?
The InChIKey is ZBMSWIHAJBSFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2N2O/c11-9-3-8(2-1-7(9)4-14)15-5-10(12,13)6-16/h1-3,15-16H,5-6H2.
What are the key properties of 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile?
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile has a molecular weight of 291.10 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile is sourced from PubChem (CID 106172235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).