3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile

C18H16F3N3 — CID 133330748

IUPAC3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)c(N2CCC(Nc3ccccc3F)CC2)c(F)c1
InChIInChI=1S/C18H16F3N3/c19-14-3-1-2-4-17(14)23-13-5-7-24(8-6-13)18-15(20)9-12(11-22)10-16(18)21/h1-4,9-10,13,23H,5-8H2
InChIKeyVYDQRHRMRFAQHG-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.06
Rot. Bonds3

About 3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile

3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile (PubChem CID 133330748) has the molecular formula C18H16F3N3 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile
PubChem CID133330748
Molecular FormulaC18H16F3N3
Molecular Weight331.34 g/mol
Exact Mass331.13
IUPAC Name3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)c(N2CCC(Nc3ccccc3F)CC2)c(F)c1
InChIInChI=1S/C18H16F3N3/c19-14-3-1-2-4-17(14)23-13-5-7-24(8-6-13)18-15(20)9-12(11-22)10-16(18)21/h1-4,9-10,13,23H,5-8H2
InChIKeyVYDQRHRMRFAQHG-UHFFFAOYSA-N
XLogP4.06
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile
CID 133330842
3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 81285282
N-(2-fluorophenyl)-1-pyridin-4-ylpiperidin-4-amine
CID 43166973
4-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133322794
1-(2,6-dimethylpyrimidin-4-yl)-N-(2-fluorophenyl)piperidin-4-amine
CID 133330878
4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile
CID 63626255
3-[(1-benzylpiperidin-4-yl)amino]-4-fluorobenzonitrile
CID 21015031
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile
CID 133336170
4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile
CID 78945837
N-(2-fluorophenyl)-1-(2-nitrophenyl)piperidin-4-amine
CID 133330809
1-(4-cyano-2,6-difluorophenyl)-N-ethylpiperidine-4-carboxamide
CID 167966784
4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile
CID 78992299

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile (CID 133330748) is 3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile is N#Cc1cc(F)c(N2CCC(Nc3ccccc3F)CC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile?
The InChIKey is VYDQRHRMRFAQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3/c19-14-3-1-2-4-17(14)23-13-5-7-24(8-6-13)18-15(20)9-12(11-22)10-16(18)21/h1-4,9-10,13,23H,5-8H2.
What are the key properties of 3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile?
3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile has a molecular weight of 331.34 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133330748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).