4-(cycloheptylamino)-2,3-difluorobenzonitrile

C14H16F2N2 — CID 114017647

IUPAC4-(cycloheptylamino)-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(NC2CCCCCC2)c(F)c1F
InChIInChI=1S/C14H16F2N2/c15-13-10(9-17)7-8-12(14(13)16)18-11-5-3-1-2-4-6-11/h7-8,11,18H,1-6H2
InChIKeyWQEWCYXHKDIOSI-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.97
Rot. Bonds2

About 4-(cycloheptylamino)-2,3-difluorobenzonitrile

4-(cycloheptylamino)-2,3-difluorobenzonitrile (PubChem CID 114017647) has the molecular formula C14H16F2N2 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-(cycloheptylamino)-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-(cycloheptylamino)-2,3-difluorobenzonitrile
PubChem CID114017647
Molecular FormulaC14H16F2N2
Molecular Weight250.29 g/mol
Exact Mass250.13
IUPAC Name4-(cycloheptylamino)-2,3-difluorobenzonitrile
SMILESN#Cc1ccc(NC2CCCCCC2)c(F)c1F
InChIInChI=1S/C14H16F2N2/c15-13-10(9-17)7-8-12(14(13)16)18-11-5-3-1-2-4-6-11/h7-8,11,18H,1-6H2
InChIKeyWQEWCYXHKDIOSI-UHFFFAOYSA-N
XLogP3.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3,4-trifluorophenyl)cycloheptanamine
CID 29277673
4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile
CID 107933671
2-(cyclohexylamino)-5-methylsulfanylbenzonitrile
CID 142534987
2-(cyclopentylamino)benzonitrile
CID 10535560
2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile
CID 107533681
2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile
CID 107533299
2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile
CID 107533709
4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2,3-difluorobenzonitrile
CID 107933930
4-(azetidin-3-ylamino)-2-bromo-3-fluorobenzonitrile
CID 107537713
[4-cyano-3-(cycloheptylamino)phenoxy]boronic acid
CID 142717954
2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 107933931
3-chloro-N-cyclohexyl-2-fluoroaniline
CID 28968819

Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptylamino)-2,3-difluorobenzonitrile?
The IUPAC name of 4-(cycloheptylamino)-2,3-difluorobenzonitrile (CID 114017647) is 4-(cycloheptylamino)-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-(cycloheptylamino)-2,3-difluorobenzonitrile?
The canonical SMILES for 4-(cycloheptylamino)-2,3-difluorobenzonitrile is N#Cc1ccc(NC2CCCCCC2)c(F)c1F.
What is the InChIKey of 4-(cycloheptylamino)-2,3-difluorobenzonitrile?
The InChIKey is WQEWCYXHKDIOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2/c15-13-10(9-17)7-8-12(14(13)16)18-11-5-3-1-2-4-6-11/h7-8,11,18H,1-6H2.
What are the key properties of 4-(cycloheptylamino)-2,3-difluorobenzonitrile?
4-(cycloheptylamino)-2,3-difluorobenzonitrile has a molecular weight of 250.29 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptylamino)-2,3-difluorobenzonitrile is sourced from PubChem (CID 114017647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).