2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile

C11H12BrFN2 — CID 43115216

IUPAC2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile
SMILESCCCNC(C#N)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFN2/c1-2-5-15-11(7-14)8-3-4-10(13)9(12)6-8/h3-4,6,11,15H,2,5H2,1H3
InChIKeyMJOTYPLJFLPPDZ-UHFFFAOYSA-N
MW271.13 g/mol
LogP3.15
Rot. Bonds4

About 2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile

2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile (PubChem CID 43115216) has the molecular formula C11H12BrFN2 and a molecular weight of 271.13 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile
PubChem CID43115216
Molecular FormulaC11H12BrFN2
Molecular Weight271.13 g/mol
Exact Mass270.02
IUPAC Name2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile
SMILESCCCNC(C#N)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFN2/c1-2-5-15-11(7-14)8-3-4-10(13)9(12)6-8/h3-4,6,11,15H,2,5H2,1H3
InChIKeyMJOTYPLJFLPPDZ-UHFFFAOYSA-N
XLogP3.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetonitrile
CID 62121158
2-(3-chloro-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 81145776
2-(4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115180
2-(2-bromo-5-chlorophenyl)-2-(propylamino)acetonitrile
CID 66157448
2-(4-bromo-2-fluorophenyl)-2-(propylamino)acetonitrile
CID 43364620
2-(3,4-difluorophenyl)-2-(ethylamino)acetonitrile
CID 43115122
2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 81437582
1-(3-bromo-4-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 79747198
2-(4-fluoro-3-methylphenyl)-2-(2-hydroxyethylamino)acetonitrile
CID 62587497
2-[(3-bromo-4-fluorophenyl)-hydroxymethyl]butanenitrile
CID 79137352
N-[(3-bromo-4-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 79747033
2-amino-2-(3-bromo-4-fluorophenyl)acetonitrile
CID 16787208

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile (CID 43115216) is 2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile is CCCNC(C#N)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile?
The InChIKey is MJOTYPLJFLPPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2/c1-2-5-15-11(7-14)8-3-4-10(13)9(12)6-8/h3-4,6,11,15H,2,5H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile?
2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile has a molecular weight of 271.13 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile is sourced from PubChem (CID 43115216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).