3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile

C10H11FN2O2 — CID 131525644

IUPAC3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile
SMILESN#Cc1c(F)ccc([C@H](N)CCO)c1O
InChIInChI=1S/C10H11FN2O2/c11-8-2-1-6(9(13)3-4-14)10(15)7(8)5-12/h1-2,9,14-15H,3-4,13H2/t9-/m1/s1
InChIKeyDZNVOVREBCBPAB-SECBINFHSA-N
MW210.21 g/mol
LogP0.79
Rot. Bonds3

About 3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile

3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile (PubChem CID 131525644) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is 3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile
PubChem CID131525644
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile
SMILESN#Cc1c(F)ccc([C@H](N)CCO)c1O
InChIInChI=1S/C10H11FN2O2/c11-8-2-1-6(9(13)3-4-14)10(15)7(8)5-12/h1-2,9,14-15H,3-4,13H2/t9-/m1/s1
InChIKeyDZNVOVREBCBPAB-SECBINFHSA-N
XLogP0.79
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-2-hydroxybenzonitrile;hydrochloride
CID 171256065
3-[(1R)-1-aminopropyl]-6-fluoro-2-hydroxybenzonitrile
CID 55275570
3-[(1S)-1-aminobut-3-enyl]-6-fluoro-2-hydroxybenzonitrile
CID 131623917
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
CID 55295827
2-(1-amino-3-hydroxypropyl)-3,6-difluorophenol
CID 131010821
4-[(1S)-1-amino-3-hydroxypropyl]-3-fluorophenol
CID 55270720
3,6-difluoro-2-hydroxybenzonitrile
CID 45083150
3-amino-3-(3-chloro-2,4-difluorophenyl)propan-1-ol
CID 84788312
2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile
CID 130648474
(3S)-3-amino-3-(2,4-difluorophenyl)propan-1-ol;hydrochloride
CID 126963755
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride
CID 171220171

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile (CID 131525644) is 3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile is N#Cc1c(F)ccc([C@H](N)CCO)c1O.
What is the InChIKey of 3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile?
The InChIKey is DZNVOVREBCBPAB-SECBINFHSA-N. The full InChI is InChI=1S/C10H11FN2O2/c11-8-2-1-6(9(13)3-4-14)10(15)7(8)5-12/h1-2,9,14-15H,3-4,13H2/t9-/m1/s1.
What are the key properties of 3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile?
3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile has a molecular weight of 210.21 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-3-hydroxypropyl]-6-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 131525644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).