3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile

C17H16F2N2 — CID 114828910

IUPAC3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC(C)Cc1cccc(F)c1
InChIInChI=1S/C17H16F2N2/c1-11(6-13-4-3-5-15(18)7-13)21-17-9-14(10-20)8-16(19)12(17)2/h3-5,7-9,11,21H,6H2,1-2H3
InChIKeyBBVQGOMKUKVOIQ-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.19
Rot. Bonds4

About 3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile

3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile (PubChem CID 114828910) has the molecular formula C17H16F2N2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile
PubChem CID114828910
Molecular FormulaC17H16F2N2
Molecular Weight286.32 g/mol
Exact Mass286.13
IUPAC Name3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC(C)Cc1cccc(F)c1
InChIInChI=1S/C17H16F2N2/c1-11(6-13-4-3-5-15(18)7-13)21-17-9-14(10-20)8-16(19)12(17)2/h3-5,7-9,11,21H,6H2,1-2H3
InChIKeyBBVQGOMKUKVOIQ-UHFFFAOYSA-N
XLogP4.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile
CID 107807511
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-(1-phenylpropan-2-ylamino)benzonitrile
CID 55182013
2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile
CID 133307142
3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile
CID 43728448
3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
CID 43728404
2-bromo-N-[1-(3-fluorophenyl)propan-2-yl]-4-methylaniline
CID 114827902
3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
CID 43728296
1-N-[1-(3-fluorophenyl)propan-2-yl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 115921727
3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile
CID 43728427
tert-butyl N-[2-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103388659

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile?
The IUPAC name of 3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile (CID 114828910) is 3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1NC(C)Cc1cccc(F)c1.
What is the InChIKey of 3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile?
The InChIKey is BBVQGOMKUKVOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2/c1-11(6-13-4-3-5-15(18)7-13)21-17-9-14(10-20)8-16(19)12(17)2/h3-5,7-9,11,21H,6H2,1-2H3.
What are the key properties of 3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile?
3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile has a molecular weight of 286.32 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile is sourced from PubChem (CID 114828910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).