4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile

C15H21FN2O — CID 103949898

IUPAC4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
SMILESCC(C)(C)C(CCO)NCc1cc(C#N)ccc1F
InChIInChI=1S/C15H21FN2O/c1-15(2,3)14(6-7-19)18-10-12-8-11(9-17)4-5-13(12)16/h4-5,8,14,18-19H,6-7,10H2,1-3H3
InChIKeyQKVPVEMNDMFKNX-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.58
Rot. Bonds5

About 4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile

4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile (PubChem CID 103949898) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
PubChem CID103949898
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
SMILESCC(C)(C)C(CCO)NCc1cc(C#N)ccc1F
InChIInChI=1S/C15H21FN2O/c1-15(2,3)14(6-7-19)18-10-12-8-11(9-17)4-5-13(12)16/h4-5,8,14,18-19H,6-7,10H2,1-3H3
InChIKeyQKVPVEMNDMFKNX-UHFFFAOYSA-N
XLogP2.58
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
CID 106348887
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile
CID 106159598
3-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949915
4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile
CID 55033265
4-fluoro-3-[[(1-hydroxy-3-methylpentan-3-yl)amino]methyl]benzonitrile
CID 113259423
4-fluoro-2-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]phenol
CID 114176827
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
CID 54953624
3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile
CID 106176114

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile (CID 103949898) is 4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile is CC(C)(C)C(CCO)NCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile?
The InChIKey is QKVPVEMNDMFKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-15(2,3)14(6-7-19)18-10-12-8-11(9-17)4-5-13(12)16/h4-5,8,14,18-19H,6-7,10H2,1-3H3.
What are the key properties of 4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile?
4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile has a molecular weight of 264.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 103949898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).