3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile

C14H19FN2 — CID 107114880

IUPAC3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
SMILESCCC(C)(C)CNCc1cccc(C#N)c1F
InChIInChI=1S/C14H19FN2/c1-4-14(2,3)10-17-9-12-7-5-6-11(8-16)13(12)15/h5-7,17H,4,9-10H2,1-3H3
InChIKeyDPRQCUFTQNTTIE-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.22
Rot. Bonds5

About 3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile

3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile (PubChem CID 107114880) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
PubChem CID107114880
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
SMILESCCC(C)(C)CNCc1cccc(C#N)c1F
InChIInChI=1S/C14H19FN2/c1-4-14(2,3)10-17-9-12-7-5-6-11(8-16)13(12)15/h5-7,17H,4,9-10H2,1-3H3
InChIKeyDPRQCUFTQNTTIE-UHFFFAOYSA-N
XLogP3.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-fluorobenzonitrile
CID 106147485
2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
CID 106246974
3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106277183
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
2-fluoro-3-[[(2-methoxyphenyl)methylamino]methyl]benzonitrile
CID 107114339
5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880595
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile (CID 107114880) is 3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile is CCC(C)(C)CNCc1cccc(C#N)c1F.
What is the InChIKey of 3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is DPRQCUFTQNTTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-4-14(2,3)10-17-9-12-7-5-6-11(8-16)13(12)15/h5-7,17H,4,9-10H2,1-3H3.
What are the key properties of 3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile?
3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile has a molecular weight of 234.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).