3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile

C14H17FN2O — CID 56819660

IUPAC3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile
SMILESCC1(C)COCCN1Cc1cc(C#N)ccc1F
InChIInChI=1S/C14H17FN2O/c1-14(2)10-18-6-5-17(14)9-12-7-11(8-16)3-4-13(12)15/h3-4,7H,5-6,9-10H2,1-2H3
InChIKeyTYEHJZIMWBRVEZ-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.31
Rot. Bonds2

About 3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile

3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile (PubChem CID 56819660) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile
PubChem CID56819660
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile
SMILESCC1(C)COCCN1Cc1cc(C#N)ccc1F
InChIInChI=1S/C14H17FN2O/c1-14(2)10-18-6-5-17(14)9-12-7-11(8-16)3-4-13(12)15/h3-4,7H,5-6,9-10H2,1-2H3
InChIKeyTYEHJZIMWBRVEZ-UHFFFAOYSA-N
XLogP2.31
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 63215053
3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 61433214
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
4-[2-(3,3-dimethylmorpholin-4-yl)acetyl]benzonitrile
CID 61433338
2-[(3,3-dimethylmorpholin-4-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63293104
4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 28744995
3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile
CID 66242758
4-[(3,3-dimethylmorpholin-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76904043
2-[(3,3-dimethylmorpholin-4-yl)methyl]aniline
CID 61428614
methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 115670726
6-[(2,5-difluorophenyl)methyl]-2,9-dioxa-6-azaspiro[4.5]decane
CID 122139863
4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol
CID 82986046

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile (CID 56819660) is 3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile is CC1(C)COCCN1Cc1cc(C#N)ccc1F.
What is the InChIKey of 3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is TYEHJZIMWBRVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-14(2)10-18-6-5-17(14)9-12-7-11(8-16)3-4-13(12)15/h3-4,7H,5-6,9-10H2,1-2H3.
What are the key properties of 3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile?
3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 56819660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).