4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile

C15H19FN2O2 — CID 115746953

IUPAC4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1cc(C#N)ccc1F)CC1(O)CCOCC1
InChIInChI=1S/C15H19FN2O2/c1-18(11-15(19)4-6-20-7-5-15)10-13-8-12(9-17)2-3-14(13)16/h2-3,8,19H,4-7,10-11H2,1H3
InChIKeyVTBGSPWWVONNDN-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.67
Rot. Bonds4

About 4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile

4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile (PubChem CID 115746953) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile
PubChem CID115746953
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile
SMILESCN(Cc1cc(C#N)ccc1F)CC1(O)CCOCC1
InChIInChI=1S/C15H19FN2O2/c1-18(11-15(19)4-6-20-7-5-15)10-13-8-12(9-17)2-3-14(13)16/h2-3,8,19H,4-7,10-11H2,1H3
InChIKeyVTBGSPWWVONNDN-UHFFFAOYSA-N
XLogP1.67
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115749285
2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile
CID 114949366
4-[[(3,4-difluorophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115746943
3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949327
4-fluoro-3-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]benzonitrile
CID 78927342
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949947
4-[[(2-chlorophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 113269047
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 60703913
3-(4-cyanophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951741
4-[[(4-ethylphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115746894
4-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 114952780

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile (CID 115746953) is 4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile is CN(Cc1cc(C#N)ccc1F)CC1(O)CCOCC1.
What is the InChIKey of 4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile?
The InChIKey is VTBGSPWWVONNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-18(11-15(19)4-6-20-7-5-15)10-13-8-12(9-17)2-3-14(13)16/h2-3,8,19H,4-7,10-11H2,1H3.
What are the key properties of 4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile?
4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile has a molecular weight of 278.33 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 115746953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).