3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile

C12H15FN2O — CID 62534320

IUPAC3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
SMILESCOCC(C)Nc1cc(C#N)cc(F)c1C
InChIInChI=1S/C12H15FN2O/c1-8(7-16-3)15-12-5-10(6-14)4-11(13)9(12)2/h4-5,8,15H,7H2,1-3H3
InChIKeyATJOWSLFJSRILK-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.45
Rot. Bonds4

About 3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile

3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile (PubChem CID 62534320) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
PubChem CID62534320
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
SMILESCOCC(C)Nc1cc(C#N)cc(F)c1C
InChIInChI=1S/C12H15FN2O/c1-8(7-16-3)15-12-5-10(6-14)4-11(13)9(12)2/h4-5,8,15H,7H2,1-3H3
InChIKeyATJOWSLFJSRILK-UHFFFAOYSA-N
XLogP2.45
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
CID 43728379
3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile
CID 94474811
3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile
CID 114828910
tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103388659
3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
CID 43728404
4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile
CID 104711374
3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile
CID 43728448
3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728275
3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile
CID 43728427
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile
CID 43728330
3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 107354155

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile?
The IUPAC name of 3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile (CID 62534320) is 3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile.
What is the SMILES notation for 3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile?
The canonical SMILES for 3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile is COCC(C)Nc1cc(C#N)cc(F)c1C.
What is the InChIKey of 3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile?
The InChIKey is ATJOWSLFJSRILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-8(7-16-3)15-12-5-10(6-14)4-11(13)9(12)2/h4-5,8,15H,7H2,1-3H3.
What are the key properties of 3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile?
3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile has a molecular weight of 222.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile is sourced from PubChem (CID 62534320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).