3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile

C12H9FN2OS — CID 171257764

IUPAC3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
SMILESN#Cc1cc(F)c(O)c([C@H](N)c2cccs2)c1
InChIInChI=1S/C12H9FN2OS/c13-9-5-7(6-14)4-8(12(9)16)11(15)10-2-1-3-17-10/h1-5,11,16H,15H2/t11-/m0/s1
InChIKeyYAGBHXKKBOUGCY-NSHDSACASA-N
MW248.28 g/mol
LogP2.51
Rot. Bonds2

About 3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile

3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile (PubChem CID 171257764) has the molecular formula C12H9FN2OS and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
PubChem CID171257764
Molecular FormulaC12H9FN2OS
Molecular Weight248.28 g/mol
Exact Mass248.04
IUPAC Name3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
SMILESN#Cc1cc(F)c(O)c([C@H](N)c2cccs2)c1
InChIInChI=1S/C12H9FN2OS/c13-9-5-7(6-14)4-8(12(9)16)11(15)10-2-1-3-17-10/h1-5,11,16H,15H2/t11-/m0/s1
InChIKeyYAGBHXKKBOUGCY-NSHDSACASA-N
XLogP2.51
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-amino(thiophen-2-yl)methyl]-4-chloro-6-fluorophenol
CID 131418873
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171259163
2-[(R)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171253754
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171257098
3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid
CID 171256128
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171258039
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-4-hydroxybenzonitrile
CID 55274982
3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259250
6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol
CID 171257937
3-[(1R)-1,3-diaminopropyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257777
2-[(R)-amino(thiophen-2-yl)methyl]-4,6-dibromophenol
CID 131274072
(2-fluorophenyl)-thiophen-2-ylmethanamine
CID 43186746

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile?
The IUPAC name of 3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile (CID 171257764) is 3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile is N#Cc1cc(F)c(O)c([C@H](N)c2cccs2)c1.
What is the InChIKey of 3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile?
The InChIKey is YAGBHXKKBOUGCY-NSHDSACASA-N. The full InChI is InChI=1S/C12H9FN2OS/c13-9-5-7(6-14)4-8(12(9)16)11(15)10-2-1-3-17-10/h1-5,11,16H,15H2/t11-/m0/s1.
What are the key properties of 3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile?
3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile has a molecular weight of 248.28 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile is sourced from PubChem (CID 171257764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).