3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile

C13H15FN2O — CID 171254416

IUPAC3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile
SMILESN#Cc1cc(F)c(O)c([C@@H](N)C2CCCC2)c1
InChIInChI=1S/C13H15FN2O/c14-11-6-8(7-15)5-10(13(11)17)12(16)9-3-1-2-4-9/h5-6,9,12,17H,1-4,16H2/t12-/m0/s1
InChIKeyONZNNVPHABBBLQ-LBPRGKRZSA-N
MW234.27 g/mol
LogP2.59
Rot. Bonds2

About 3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile

3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile (PubChem CID 171254416) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile
PubChem CID171254416
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile
SMILESN#Cc1cc(F)c(O)c([C@@H](N)C2CCCC2)c1
InChIInChI=1S/C13H15FN2O/c14-11-6-8(7-15)5-10(13(11)17)12(16)9-3-1-2-4-9/h5-6,9,12,17H,1-4,16H2/t12-/m0/s1
InChIKeyONZNNVPHABBBLQ-LBPRGKRZSA-N
XLogP2.59
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257762
2-[(R)-amino(cyclopentyl)methyl]-4-bromo-6-fluorophenol
CID 131256962
3-[(R)-amino(cyclohexyl)methyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171257806
3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171254969
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171298812
2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol
CID 171255942
3-[(R)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131382433
3-[(S)-amino(cyclopropyl)methyl]-5-bromo-4-hydroxybenzonitrile
CID 131336404
3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171255816
2-[(R)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol
CID 130715689
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-4-hydroxybenzonitrile
CID 55274982
2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171253387

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile?
The IUPAC name of 3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile (CID 171254416) is 3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile is N#Cc1cc(F)c(O)c([C@@H](N)C2CCCC2)c1.
What is the InChIKey of 3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile?
The InChIKey is ONZNNVPHABBBLQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-11-6-8(7-15)5-10(13(11)17)12(16)9-3-1-2-4-9/h5-6,9,12,17H,1-4,16H2/t12-/m0/s1.
What are the key properties of 3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile?
3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(cyclopentyl)methyl]-5-fluoro-4-hydroxybenzonitrile is sourced from PubChem (CID 171254416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).