3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile

C14H19FN2 — CID 115627511

IUPAC3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
SMILESCC(NCc1cc(C#N)ccc1F)C(C)(C)C
InChIInChI=1S/C14H19FN2/c1-10(14(2,3)4)17-9-12-7-11(8-16)5-6-13(12)15/h5-7,10,17H,9H2,1-4H3
InChIKeyDDKXFTZLCAGLJA-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.22
Rot. Bonds3

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

3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile (PubChem CID 115627511) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
PubChem CID115627511
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
SMILESCC(NCc1cc(C#N)ccc1F)C(C)(C)C
InChIInChI=1S/C14H19FN2/c1-10(14(2,3)4)17-9-12-7-11(8-16)5-6-13(12)15/h5-7,10,17H,9H2,1-4H3
InChIKeyDDKXFTZLCAGLJA-UHFFFAOYSA-N
XLogP3.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
CID 103949898
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
CID 81384437
4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile
CID 55033265
4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543
2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
CID 54953624
4-fluoro-3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 81368640
3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 81382101
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
4-fluoro-3-[(2-methoxypropylamino)methyl]benzonitrile
CID 102698066

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile (CID 115627511) is 3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile is CC(NCc1cc(C#N)ccc1F)C(C)(C)C.
What is the InChIKey of 3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile?
The InChIKey is DDKXFTZLCAGLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-10(14(2,3)4)17-9-12-7-11(8-16)5-6-13(12)15/h5-7,10,17H,9H2,1-4H3.
What are the key properties of 3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile?
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile has a molecular weight of 234.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 115627511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).