(3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile

C9H7FN2O — CID 55292285

IUPAC(3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile
SMILESN#Cc1cc2c(cc1F)[C@H](N)CO2
InChIInChI=1S/C9H7FN2O/c10-7-2-6-8(12)4-13-9(6)1-5(7)3-11/h1-2,8H,4,12H2/t8-/m1/s1
InChIKeyPXFCDFQQTMFQIZ-MRVPVSSYSA-N
MW178.17 g/mol
LogP1.09
Rot. Bonds

About (3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile

(3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile (PubChem CID 55292285) has the molecular formula C9H7FN2O and a molecular weight of 178.17 g/mol. Its IUPAC name is (3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile.

Molecular Properties

Compound Name(3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile
PubChem CID55292285
Molecular FormulaC9H7FN2O
Molecular Weight178.17 g/mol
Exact Mass178.05
IUPAC Name(3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile
SMILESN#Cc1cc2c(cc1F)[C@H](N)CO2
InChIInChI=1S/C9H7FN2O/c10-7-2-6-8(12)4-13-9(6)1-5(7)3-11/h1-2,8H,4,12H2/t8-/m1/s1
InChIKeyPXFCDFQQTMFQIZ-MRVPVSSYSA-N
XLogP1.09
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine
CID 99454508
(3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine
CID 99454509
3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 130053994
(3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 130948807
3-[(3-amino-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]-4-fluorobenzonitrile
CID 63096900
6-fluoro-4-oxo-2,3-dihydrochromene-7-carbonitrile
CID 55271494
2,3-dihydrobenzo[f][1]benzofuran-3-amine
CID 55272031
5,6-dimethoxy-2,3-dihydro-1-benzofuran-3-amine
CID 55269219
(3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile
CID 130978923
(3S)-6-chloro-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-amine
CID 131311230
(3S)-5-ethoxy-6-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 130676187
3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol
CID 130054168

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile?
The IUPAC name of (3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile (CID 55292285) is (3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile.
What is the SMILES notation for (3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile?
The canonical SMILES for (3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile is N#Cc1cc2c(cc1F)[C@H](N)CO2.
What is the InChIKey of (3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile?
The InChIKey is PXFCDFQQTMFQIZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H7FN2O/c10-7-2-6-8(12)4-13-9(6)1-5(7)3-11/h1-2,8H,4,12H2/t8-/m1/s1.
What are the key properties of (3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile?
(3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile has a molecular weight of 178.17 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile is sourced from PubChem (CID 55292285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).