3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile

C12H13FN2O — CID 102815380

IUPAC3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile
SMILESCC1COCCN1c1cc(F)cc(C#N)c1
InChIInChI=1S/C12H13FN2O/c1-9-8-16-3-2-15(9)12-5-10(7-14)4-11(13)6-12/h4-6,9H,2-3,8H2,1H3
InChIKeySSVRHSPSRFOCKJ-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.92
Rot. Bonds1

About 3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile

3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile (PubChem CID 102815380) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile
PubChem CID102815380
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile
SMILESCC1COCCN1c1cc(F)cc(C#N)c1
InChIInChI=1S/C12H13FN2O/c1-9-8-16-3-2-15(9)12-5-10(7-14)4-11(13)6-12/h4-6,9H,2-3,8H2,1H3
InChIKeySSVRHSPSRFOCKJ-UHFFFAOYSA-N
XLogP1.92
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-cyano-5-fluorophenyl)-N-ethylmorpholine-3-carboxamide
CID 102817135
3-(2,4-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
CID 102817496
3-fluoro-5-(4-methoxy-2-methylpiperidin-1-yl)benzonitrile
CID 114221042
3-fluoro-5-(2-methyl-2,3-dihydroindol-1-yl)benzonitrile
CID 102815035
3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
CID 102816378
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
3-(2-ethylmorpholin-4-yl)-5-fluorobenzonitrile
CID 102815400
3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 102816958
(3R)-4-(4-bromophenyl)-3-methylmorpholine
CID 134252905
3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile
CID 114218418
3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 166093297
methane;(3S)-3-methyl-4-(3-morpholin-4-ylphenyl)morpholine
CID 145463706

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile (CID 102815380) is 3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile is CC1COCCN1c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile?
The InChIKey is SSVRHSPSRFOCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-9-8-16-3-2-15(9)12-5-10(7-14)4-11(13)6-12/h4-6,9H,2-3,8H2,1H3.
What are the key properties of 3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile?
3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile has a molecular weight of 220.25 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-methylmorpholin-4-yl)benzonitrile is sourced from PubChem (CID 102815380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).