3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile

C12H14FN3O2 — CID 71919692

IUPAC3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FN3O2/c1-9(5-6-14)15(2)8-10-3-4-11(16(17)18)7-12(10)13/h3-4,7,9H,5,8H2,1-2H3
InChIKeySATGDWBTOWLTOO-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.47
Rot. Bonds5

About 3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile

3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile (PubChem CID 71919692) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile
PubChem CID71919692
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FN3O2/c1-9(5-6-14)15(2)8-10-3-4-11(16(17)18)7-12(10)13/h3-4,7,9H,5,8H2,1-2H3
InChIKeySATGDWBTOWLTOO-UHFFFAOYSA-N
XLogP2.47
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 94828068
3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
CID 63228350
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
1-(2-fluoro-4-nitrophenyl)propan-2-ol
CID 63201423
3-[(3,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 78969693
3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
CID 54949151
1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
CID 63200211
3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile
CID 63223112
N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 62092809
2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177
3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile
CID 63225451
3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
CID 102665227

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile?
The IUPAC name of 3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile (CID 71919692) is 3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile is CC(CC#N)N(C)Cc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile?
The InChIKey is SATGDWBTOWLTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-9(5-6-14)15(2)8-10-3-4-11(16(17)18)7-12(10)13/h3-4,7,9H,5,8H2,1-2H3.
What are the key properties of 3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile?
3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile has a molecular weight of 251.26 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 71919692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).