3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile

C10H10BrFN2 — CID 170754419

IUPAC3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile
SMILESCNC(C#N)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C10H10BrFN2/c1-14-8(6-13)4-7-2-3-9(11)10(12)5-7/h2-3,5,8,14H,4H2,1H3
InChIKeyKUPPKJNOAVJXSO-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.24
Rot. Bonds3

About 3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile

3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile (PubChem CID 170754419) has the molecular formula C10H10BrFN2 and a molecular weight of 257.11 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile
PubChem CID170754419
Molecular FormulaC10H10BrFN2
Molecular Weight257.11 g/mol
Exact Mass256.00
IUPAC Name3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile
SMILESCNC(C#N)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C10H10BrFN2/c1-14-8(6-13)4-7-2-3-9(11)10(12)5-7/h2-3,5,8,14H,4H2,1H3
InChIKeyKUPPKJNOAVJXSO-UHFFFAOYSA-N
XLogP2.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile
CID 81436828
3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile
CID 81436799
2-(4-bromo-3-fluoroanilino)pentanenitrile
CID 175278343
3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one
CID 65436244
1-(4-bromo-3-fluorophenyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 63527917
1-[1-(4-bromo-3-fluorophenyl)propan-2-ylamino]propan-2-ol
CID 115704219
1-(3-bromo-2,6-difluorophenyl)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 106944913
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81436932
3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile
CID 65437513
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile
CID 103483989
2-[(4-bromo-3-fluorophenyl)methylamino]-N-methylpropanamide
CID 81002150
1-(4-bromo-3-fluorophenyl)-2-(4-iodophenyl)-N-methylethanamine
CID 115864029

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile?
The IUPAC name of 3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile (CID 170754419) is 3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile.
What is the SMILES notation for 3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile?
The canonical SMILES for 3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile is CNC(C#N)Cc1ccc(Br)c(F)c1.
What is the InChIKey of 3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile?
The InChIKey is KUPPKJNOAVJXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN2/c1-14-8(6-13)4-7-2-3-9(11)10(12)5-7/h2-3,5,8,14H,4H2,1H3.
What are the key properties of 3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile?
3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile has a molecular weight of 257.11 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenyl)-2-(methylamino)propanenitrile is sourced from PubChem (CID 170754419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).