2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile

C14H17FN2 — CID 107904345

IUPAC2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile
SMILESCC(CC1CC1)NCc1cc(F)ccc1C#N
InChIInChI=1S/C14H17FN2/c1-10(6-11-2-3-11)17-9-13-7-14(15)5-4-12(13)8-16/h4-5,7,10-11,17H,2-3,6,9H2,1H3
InChIKeyHMYFFBVIFRPVGW-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.98
Rot. Bonds5

About 2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile

2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile (PubChem CID 107904345) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile
PubChem CID107904345
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile
SMILESCC(CC1CC1)NCc1cc(F)ccc1C#N
InChIInChI=1S/C14H17FN2/c1-10(6-11-2-3-11)17-9-13-7-14(15)5-4-12(13)8-16/h4-5,7,10-11,17H,2-3,6,9H2,1H3
InChIKeyHMYFFBVIFRPVGW-UHFFFAOYSA-N
XLogP2.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904611
4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
CID 107903665
4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile
CID 107904386
2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 114014471
1-cyclobutyl-N-[(2,4-difluorophenyl)methyl]propan-2-amine
CID 115714661
2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile
CID 107904450
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
N-[(5-chloro-2-fluorophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 115762374
2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904571
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569
2-[(2-cyano-5-fluorophenyl)methylamino]-N-propylpropanamide
CID 107904074
4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile
CID 107904110

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile (CID 107904345) is 2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile is CC(CC1CC1)NCc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile?
The InChIKey is HMYFFBVIFRPVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-10(6-11-2-3-11)17-9-13-7-14(15)5-4-12(13)8-16/h4-5,7,10-11,17H,2-3,6,9H2,1H3.
What are the key properties of 2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile?
2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile has a molecular weight of 232.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107904345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).