2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile

C14H16F2N2 — CID 107933836

IUPAC2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
SMILESCC1(CNc2ccc(C#N)c(F)c2F)CCCC1
InChIInChI=1S/C14H16F2N2/c1-14(6-2-3-7-14)9-18-11-5-4-10(8-17)12(15)13(11)16/h4-5,18H,2-3,6-7,9H2,1H3
InChIKeyZTLCLCRJXVGJKY-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.83
Rot. Bonds3

About 2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile

2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile (PubChem CID 107933836) has the molecular formula C14H16F2N2 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
PubChem CID107933836
Molecular FormulaC14H16F2N2
Molecular Weight250.29 g/mol
Exact Mass250.13
IUPAC Name2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
SMILESCC1(CNc2ccc(C#N)c(F)c2F)CCCC1
InChIInChI=1S/C14H16F2N2/c1-14(6-2-3-7-14)9-18-11-5-4-10(8-17)12(15)13(11)16/h4-5,18H,2-3,6-7,9H2,1H3
InChIKeyZTLCLCRJXVGJKY-UHFFFAOYSA-N
XLogP3.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(Methylamino)benzonitrile
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4-[(E)-2-(2,6-difluorophenyl)ethenyl]-N-ethylaniline
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N-ethyl-4-(trifluoromethyl)aniline
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N4,N4-Dimethyl-N-alpha-(4-fluorophenyl)-toluene-alpha,4-diamine
CID 4192464
3-Fluoro-4-(methylamino)benzonitrile
CID 21029569
2-[3-(4-Cyanoanilino)-1-(dimethylamino)-2-propenylidene]malononitrile
CID 5523557
3,5-Difluoro-4-[(4-fluorophenyl)methylamino]benzonitrile
CID 47084513
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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile (CID 107933836) is 2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile is CC1(CNc2ccc(C#N)c(F)c2F)CCCC1.
What is the InChIKey of 2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile?
The InChIKey is ZTLCLCRJXVGJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2/c1-14(6-2-3-7-14)9-18-11-5-4-10(8-17)12(15)13(11)16/h4-5,18H,2-3,6-7,9H2,1H3.
What are the key properties of 2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile?
2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile has a molecular weight of 250.29 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile is sourced from PubChem (CID 107933836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).