4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile

C13H17FN2 — CID 61167615

IUPAC4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
SMILESCC(C)(C)CNCc1ccc(C#N)cc1F
InChIInChI=1S/C13H17FN2/c1-13(2,3)9-16-8-11-5-4-10(7-15)6-12(11)14/h4-6,16H,8-9H2,1-3H3
InChIKeyBMPABEAERAOCAO-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.83
Rot. Bonds3

About 4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile

4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile (PubChem CID 61167615) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
PubChem CID61167615
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
SMILESCC(C)(C)CNCc1ccc(C#N)cc1F
InChIInChI=1S/C13H17FN2/c1-13(2,3)9-16-8-11-5-4-10(7-15)6-12(11)14/h4-6,16H,8-9H2,1-3H3
InChIKeyBMPABEAERAOCAO-UHFFFAOYSA-N
XLogP2.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 113278201
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile
CID 113278166
3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
CID 63964066
2-[(4-cyano-2-fluorophenyl)methylamino]acetamide
CID 28586696
3-fluoro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60924442
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 28575352
3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 103275490
4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
CID 28583209
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile
CID 103823599
2-[(4-cyano-2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107543250

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile (CID 61167615) is 4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile is CC(C)(C)CNCc1ccc(C#N)cc1F.
What is the InChIKey of 4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile?
The InChIKey is BMPABEAERAOCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-13(2,3)9-16-8-11-5-4-10(7-15)6-12(11)14/h4-6,16H,8-9H2,1-3H3.
What are the key properties of 4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile?
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile has a molecular weight of 220.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 61167615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).