4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile

C15H21FN2 — CID 54942990

IUPAC4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile
SMILESCC(C)CC(C)N(C)Cc1cc(C#N)ccc1F
InChIInChI=1S/C15H21FN2/c1-11(2)7-12(3)18(4)10-14-8-13(9-17)5-6-15(14)16/h5-6,8,11-12H,7,10H2,1-4H3
InChIKeyPFEFRWOOHYFYEP-UHFFFAOYSA-N
MW248.34 g/mol
LogP3.56
Rot. Bonds5

About 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile

4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile (PubChem CID 54942990) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile
PubChem CID54942990
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile
SMILESCC(C)CC(C)N(C)Cc1cc(C#N)ccc1F
InChIInChI=1S/C15H21FN2/c1-11(2)7-12(3)18(4)10-14-8-13(9-17)5-6-15(14)16/h5-6,8,11-12H,7,10H2,1-4H3
InChIKeyPFEFRWOOHYFYEP-UHFFFAOYSA-N
XLogP3.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N,4-dimethylpentan-2-amine
CID 55001670
3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile
CID 103188917
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid
CID 63074023
3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 43176913
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
(2S)-2-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2-phenylacetamide
CID 37414985
4-fluoro-3-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]benzonitrile
CID 78927342
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 60703913
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481303
(2S)-2-amino-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpentanamide
CID 93371369
3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
CID 102665227

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile (CID 54942990) is 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile is CC(C)CC(C)N(C)Cc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile?
The InChIKey is PFEFRWOOHYFYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-11(2)7-12(3)18(4)10-14-8-13(9-17)5-6-15(14)16/h5-6,8,11-12H,7,10H2,1-4H3.
What are the key properties of 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile?
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile has a molecular weight of 248.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 54942990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).