5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile

C15H19FN2O2 — CID 71866561

IUPAC5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCC1(CCO)CCOCC1
InChIInChI=1S/C15H19FN2O2/c16-13-1-2-14(12(9-13)10-17)18-11-15(3-6-19)4-7-20-8-5-15/h1-2,9,18-19H,3-8,11H2
InChIKeyJNAPJQHFWIQBFT-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.29
Rot. Bonds5

About 5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile

5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile (PubChem CID 71866561) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile
PubChem CID71866561
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCC1(CCO)CCOCC1
InChIInChI=1S/C15H19FN2O2/c16-13-1-2-14(12(9-13)10-17)18-11-15(3-6-19)4-7-20-8-5-15/h1-2,9,18-19H,3-8,11H2
InChIKeyJNAPJQHFWIQBFT-UHFFFAOYSA-N
XLogP2.29
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile
CID 79479526
5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile
CID 133400000
5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile
CID 133376054
2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile
CID 133375968
3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile
CID 71866560
2-[4-[[(6-fluoroquinazolin-4-yl)amino]methyl]oxan-4-yl]ethanol
CID 71983698
5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile
CID 56786379
1-(2-cyano-4-fluorophenyl)-3-[(4-phenyloxan-4-yl)methyl]urea
CID 78896439
2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile
CID 133405752
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile
CID 107927763
5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 112697546
3-amino-N-(2-cyano-4-fluorophenyl)oxolane-3-carboxamide
CID 82016621

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile (CID 71866561) is 5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile is N#Cc1cc(F)ccc1NCC1(CCO)CCOCC1.
What is the InChIKey of 5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile?
The InChIKey is JNAPJQHFWIQBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c16-13-1-2-14(12(9-13)10-17)18-11-15(3-6-19)4-7-20-8-5-15/h1-2,9,18-19H,3-8,11H2.
What are the key properties of 5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile?
5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile has a molecular weight of 278.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile is sourced from PubChem (CID 71866561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).