(1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol

C9H13FN2O — CID 130707231

IUPAC(1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol
SMILESCC(O)[C@@H](N)c1ccc(F)cc1N
InChIInChI=1S/C9H13FN2O/c1-5(13)9(12)7-3-2-6(10)4-8(7)11/h2-5,9,13H,11-12H2,1H3/t5?,9-/m1/s1
InChIKeyGDLQXMBDOGRWPN-OLAZFDQMSA-N
MW184.21 g/mol
LogP0.79
Rot. Bonds2

About (1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol

(1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol (PubChem CID 130707231) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is (1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol.

Molecular Properties

Compound Name(1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol
PubChem CID130707231
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Name(1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol
SMILESCC(O)[C@@H](N)c1ccc(F)cc1N
InChIInChI=1S/C9H13FN2O/c1-5(13)9(12)7-3-2-6(10)4-8(7)11/h2-5,9,13H,11-12H2,1H3/t5?,9-/m1/s1
InChIKeyGDLQXMBDOGRWPN-OLAZFDQMSA-N
XLogP0.79
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-1-amino-1-(2,5-difluorophenyl)propan-2-ol
CID 130697354
(1S,2R)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 131385611
(1R)-1-amino-1-(2-amino-4-bromophenyl)propan-2-ol
CID 130943677
(1S,2R)-1-amino-1-(4-fluoro-2-methoxyphenyl)propan-2-ol;hydrochloride
CID 171270199
(1S,2R)-1-amino-1-[5-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 131490477
(1R,2S)-1-amino-1-[5-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 131252530
1-(2-amino-4-fluorophenyl)-2,2-dimethylpropan-1-ol
CID 105450766
(1R,2S)-1-amino-1-[5-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171263834
(1S,2R)-1-amino-1-(5-fluoro-2-methoxyphenyl)propan-2-ol
CID 96620692
(1S)-1-amino-1-(5-fluoro-2-methoxyphenyl)propan-2-ol
CID 131150420
4-[(1R,2S)-1-amino-2-hydroxypropyl]-3-fluorophenol
CID 55270468
(1S,2S)-1-amino-1-(3-amino-2-fluorophenyl)propan-2-ol
CID 131123791

Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol?
The IUPAC name of (1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol (CID 130707231) is (1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol.
What is the SMILES notation for (1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol?
The canonical SMILES for (1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol is CC(O)[C@@H](N)c1ccc(F)cc1N.
What is the InChIKey of (1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol?
The InChIKey is GDLQXMBDOGRWPN-OLAZFDQMSA-N. The full InChI is InChI=1S/C9H13FN2O/c1-5(13)9(12)7-3-2-6(10)4-8(7)11/h2-5,9,13H,11-12H2,1H3/t5?,9-/m1/s1.
What are the key properties of (1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol?
(1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol has a molecular weight of 184.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-amino-1-(2-amino-4-fluorophenyl)propan-2-ol is sourced from PubChem (CID 130707231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).