4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile

C15H21FN2 — CID 107904704

IUPAC4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
SMILESCC(CNCc1cc(F)ccc1C#N)C(C)(C)C
InChIInChI=1S/C15H21FN2/c1-11(15(2,3)4)9-18-10-13-7-14(16)6-5-12(13)8-17/h5-7,11,18H,9-10H2,1-4H3
InChIKeyPNUVKHIOJRRLEA-UHFFFAOYSA-N
MW248.34 g/mol
LogP3.47
Rot. Bonds4

About 4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile

4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile (PubChem CID 107904704) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
PubChem CID107904704
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
SMILESCC(CNCc1cc(F)ccc1C#N)C(C)(C)C
InChIInChI=1S/C15H21FN2/c1-11(15(2,3)4)9-18-10-13-7-14(16)6-5-12(13)8-17/h5-7,11,18H,9-10H2,1-4H3
InChIKeyPNUVKHIOJRRLEA-UHFFFAOYSA-N
XLogP3.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966818
2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile
CID 107904450
4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 106146937
4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
CID 107904916
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760632
3-[(2-cyano-5-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106276943
4-fluoro-2-[(octylamino)methyl]benzonitrile
CID 107904656
4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
CID 107903665
2-[(decylamino)methyl]-4-fluorobenzonitrile
CID 107904517
4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107904494
4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 83143462
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile (CID 107904704) is 4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile is CC(CNCc1cc(F)ccc1C#N)C(C)(C)C.
What is the InChIKey of 4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile?
The InChIKey is PNUVKHIOJRRLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-11(15(2,3)4)9-18-10-13-7-14(16)6-5-12(13)8-17/h5-7,11,18H,9-10H2,1-4H3.
What are the key properties of 4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile?
4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile has a molecular weight of 248.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile is sourced from PubChem (CID 107904704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).