3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile

C13H17FN2 — CID 43728379

IUPAC3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
SMILESCCCC(C)Nc1cc(C#N)cc(F)c1C
InChIInChI=1S/C13H17FN2/c1-4-5-9(2)16-13-7-11(8-15)6-12(14)10(13)3/h6-7,9,16H,4-5H2,1-3H3
InChIKeyRPCYPMZWYUFTQU-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.61
Rot. Bonds4

About 3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile

3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile (PubChem CID 43728379) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
PubChem CID43728379
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
SMILESCCCC(C)Nc1cc(C#N)cc(F)c1C
InChIInChI=1S/C13H17FN2/c1-4-5-9(2)16-13-7-11(8-15)6-12(14)10(13)3/h6-7,9,16H,4-5H2,1-3H3
InChIKeyRPCYPMZWYUFTQU-UHFFFAOYSA-N
XLogP3.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
CID 62534320
3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile
CID 43728448
3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile
CID 114828910
3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
CID 43728404
3-fluoro-4-methyl-5-(pentylamino)benzonitrile
CID 43728241
3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile
CID 43728330
tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103388659
N-(5-cyano-3-fluoro-2-methylphenyl)-4-hydroxypentanamide
CID 79200626
N-(5-cyano-3-fluoro-2-methylphenyl)-3-(ethylamino)butanamide
CID 62838481
3-fluoro-5-[1-(furan-2-yl)propylamino]-4-methylbenzonitrile
CID 62632000
3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728275
3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile
CID 43728427

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile?
The IUPAC name of 3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile (CID 43728379) is 3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile?
The canonical SMILES for 3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile is CCCC(C)Nc1cc(C#N)cc(F)c1C.
What is the InChIKey of 3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile?
The InChIKey is RPCYPMZWYUFTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-4-5-9(2)16-13-7-11(8-15)6-12(14)10(13)3/h6-7,9,16H,4-5H2,1-3H3.
What are the key properties of 3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile?
3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile has a molecular weight of 220.29 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile is sourced from PubChem (CID 43728379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).