3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile

C13H15FN2 — CID 43728404

IUPAC3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC(C)C1CC1
InChIInChI=1S/C13H15FN2/c1-8-12(14)5-10(7-15)6-13(8)16-9(2)11-3-4-11/h5-6,9,11,16H,3-4H2,1-2H3
InChIKeyWQTCJMKQVMTKTR-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.22
Rot. Bonds3

About 3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile

3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile (PubChem CID 43728404) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
PubChem CID43728404
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC(C)C1CC1
InChIInChI=1S/C13H15FN2/c1-8-12(14)5-10(7-15)6-13(8)16-9(2)11-3-4-11/h5-6,9,11,16H,3-4H2,1-2H3
InChIKeyWQTCJMKQVMTKTR-UHFFFAOYSA-N
XLogP3.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-cyclobutylethylamino)-3-fluorobenzonitrile
CID 115766674
3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
CID 43728379
3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
CID 62534320
3-fluoro-4-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]benzonitrile
CID 54881919
3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile
CID 114828910
3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728275
3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile
CID 43728427
5-cyano-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
CID 141368098
3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile
CID 103561424
3-[1-(4-bromothiophen-2-yl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 107354155
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728261
(2S)-N-(5-cyano-3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide
CID 61178083

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile (CID 43728404) is 3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1NC(C)C1CC1.
What is the InChIKey of 3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile?
The InChIKey is WQTCJMKQVMTKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c1-8-12(14)5-10(7-15)6-13(8)16-9(2)11-3-4-11/h5-6,9,11,16H,3-4H2,1-2H3.
What are the key properties of 3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile?
3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile has a molecular weight of 218.28 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-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 43728404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).