3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile

C12H13FN2O — CID 61040182

IUPAC3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCOC2)c(F)c1
InChIInChI=1S/C12H13FN2O/c13-11-5-9(6-14)1-2-12(11)15-7-10-3-4-16-8-10/h1-2,5,10,15H,3-4,7-8H2
InChIKeyXLPNUVIBTLGDSP-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.15
Rot. Bonds3

About 3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile

3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile (PubChem CID 61040182) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile
PubChem CID61040182
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCOC2)c(F)c1
InChIInChI=1S/C12H13FN2O/c13-11-5-9(6-14)1-2-12(11)15-7-10-3-4-16-8-10/h1-2,5,10,15H,3-4,7-8H2
InChIKeyXLPNUVIBTLGDSP-UHFFFAOYSA-N
XLogP2.15
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(oxolan-3-ylmethylamino)benzonitrile
CID 43194445
2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile
CID 114017704
3,5-difluoro-4-(oxan-3-ylmethylamino)benzonitrile
CID 78988384
2,5-difluoro-N-(oxolan-3-ylmethyl)aniline
CID 43192592
4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-fluorobenzonitrile
CID 62733661
4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline
CID 79769061
3-fluoro-N-(oxolan-3-ylmethyl)pyridin-4-amine
CID 130678795
3-fluoro-4-[(2-methylcyclopentyl)methylamino]benzonitrile
CID 107418639
3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 114515804
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline
CID 104843497
2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile
CID 61037918

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile?
The IUPAC name of 3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile (CID 61040182) is 3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile?
The canonical SMILES for 3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile is N#Cc1ccc(NCC2CCOC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile?
The InChIKey is XLPNUVIBTLGDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c13-11-5-9(6-14)1-2-12(11)15-7-10-3-4-16-8-10/h1-2,5,10,15H,3-4,7-8H2.
What are the key properties of 3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile?
3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile has a molecular weight of 220.25 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 61040182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).