3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile

C16H17FN2O2 — CID 138382352

IUPAC3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cc(F)cc(C(=O)N2CCCC(C3(O)CC3)C2)c1
InChIInChI=1S/C16H17FN2O2/c17-14-7-11(9-18)6-12(8-14)15(20)19-5-1-2-13(10-19)16(21)3-4-16/h6-8,13,21H,1-5,10H2
InChIKeyBMXKLYSVRYUWQX-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.07
Rot. Bonds2

About 3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile

3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile (PubChem CID 138382352) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile
PubChem CID138382352
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cc(F)cc(C(=O)N2CCCC(C3(O)CC3)C2)c1
InChIInChI=1S/C16H17FN2O2/c17-14-7-11(9-18)6-12(8-14)15(20)19-5-1-2-13(10-19)16(21)3-4-16/h6-8,13,21H,1-5,10H2
InChIKeyBMXKLYSVRYUWQX-UHFFFAOYSA-N
XLogP2.07
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 138383179
3-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-7-carbonyl]-5-fluorobenzonitrile
CID 135118466
(3-chloro-4-pyrrolidin-1-ylphenyl)-[3-(1-hydroxycyclopropyl)piperidin-1-yl]methanone
CID 138382466
3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile
CID 95713207
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299183
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-bromo-5-chlorophenyl)methanone
CID 103827033
3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
[3-(2-aminoethyl)piperidin-1-yl]-(3,5-difluorophenyl)methanone
CID 63765932
3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-5-fluorobenzonitrile
CID 163313856
3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 56872040
azocan-1-yl-(3,5-difluorophenyl)methanone
CID 86976941
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-bromo-5-fluorophenyl)methanone
CID 81095979

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile (CID 138382352) is 3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile is N#Cc1cc(F)cc(C(=O)N2CCCC(C3(O)CC3)C2)c1.
What is the InChIKey of 3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is BMXKLYSVRYUWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c17-14-7-11(9-18)6-12(8-14)15(20)19-5-1-2-13(10-19)16(21)3-4-16/h6-8,13,21H,1-5,10H2.
What are the key properties of 3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile?
3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile has a molecular weight of 288.32 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 138382352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).