2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile

C13H13FN2O — CID 124571569

IUPAC2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1NC[C@H]1CCC=CO1
InChIInChI=1S/C13H13FN2O/c14-11-4-5-13(10(7-11)8-15)16-9-12-3-1-2-6-17-12/h2,4-7,12,16H,1,3,9H2/t12-/m1/s1
InChIKeyYRVWZAFGJCDEMA-GFCCVEGCSA-N
MW232.26 g/mol
LogP2.80
Rot. Bonds3

About 2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile

2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile (PubChem CID 124571569) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile
PubChem CID124571569
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1NC[C@H]1CCC=CO1
InChIInChI=1S/C13H13FN2O/c14-11-4-5-13(10(7-11)8-15)16-9-12-3-1-2-6-17-12/h2,4-7,12,16H,1,3,9H2/t12-/m1/s1
InChIKeyYRVWZAFGJCDEMA-GFCCVEGCSA-N
XLogP2.80
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-difluoroaniline
CID 62066136
5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile
CID 63674808
3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile
CID 107807172
methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate
CID 62065809
5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile
CID 82683580
5-fluoro-2-(morpholin-2-ylmethylamino)benzonitrile
CID 115324146
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-4-fluorophenyl]carbamate
CID 107240750
2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-3-methoxybenzonitrile
CID 107466686
2-(2-cyclopentyloxyethylamino)-5-fluorobenzonitrile
CID 63828077
2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile
CID 81038557
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline
CID 62066694
5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 63672584

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile (CID 124571569) is 2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1NC[C@H]1CCC=CO1.
What is the InChIKey of 2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile?
The InChIKey is YRVWZAFGJCDEMA-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13FN2O/c14-11-4-5-13(10(7-11)8-15)16-9-12-3-1-2-6-17-12/h2,4-7,12,16H,1,3,9H2/t12-/m1/s1.
What are the key properties of 2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile?
2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile has a molecular weight of 232.26 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 124571569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).