3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile

C18H23FN2O2 — CID 129483965

IUPAC3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
SMILESCO[C@@H]1CCC[C@@H]1[C@H]1COCCN1Cc1ccc(C#N)cc1F
InChIInChI=1S/C18H23FN2O2/c1-22-18-4-2-3-15(18)17-12-23-8-7-21(17)11-14-6-5-13(10-20)9-16(14)19/h5-6,9,15,17-18H,2-4,7-8,11-12H2,1H3/t15-,17-,18-/m1/s1
InChIKeyXNJMHKAGNORYRZ-KBAYOESNSA-N
MW318.39 g/mol
LogP2.71
Rot. Bonds4

About 3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile

3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile (PubChem CID 129483965) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
PubChem CID129483965
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
SMILESCO[C@@H]1CCC[C@@H]1[C@H]1COCCN1Cc1ccc(C#N)cc1F
InChIInChI=1S/C18H23FN2O2/c1-22-18-4-2-3-15(18)17-12-23-8-7-21(17)11-14-6-5-13(10-20)9-16(14)19/h5-6,9,15,17-18H,2-4,7-8,11-12H2,1H3/t15-,17-,18-/m1/s1
InChIKeyXNJMHKAGNORYRZ-KBAYOESNSA-N
XLogP2.71
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-fluoro-4-[[(3R)-3-[(1S,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129483966
4-[[(3R)-3-[(1S,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129482744
2-fluoro-5-[[(3R)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129483754
2-fluoro-5-[[(3S)-3-[(1S,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129483755
2-fluoro-4-[[(3R)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129351578
2-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129483436
3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
CID 129346535
3-[[(3S)-3-[(1S,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
CID 129346536
5-[[(3S)-3-[(1S,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 129351441
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 115670726
2-[2-[(3S)-3-[(1S,2R)-2-methoxycyclopentyl]morpholin-4-yl]ethoxy]benzonitrile
CID 129483611

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile (CID 129483965) is 3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile is CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1Cc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile?
The InChIKey is XNJMHKAGNORYRZ-KBAYOESNSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-22-18-4-2-3-15(18)17-12-23-8-7-21(17)11-14-6-5-13(10-20)9-16(14)19/h5-6,9,15,17-18H,2-4,7-8,11-12H2,1H3/t15-,17-,18-/m1/s1.
What are the key properties of 3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile?
3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile has a molecular weight of 318.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(3S)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 129483965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).