(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol

C13H19FN2O3 — CID 171268398

IUPAC(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H19FN2O3/c1-8(2)3-6-12(17)13(15)10-7-9(16(18)19)4-5-11(10)14/h4-5,7-8,12-13,17H,3,6,15H2,1-2H3/t12-,13+/m1/s1
InChIKeyYFQRLFHEZPFSJY-OLZOCXBDSA-N
MW270.30 g/mol
LogP2.53
Rot. Bonds6

About (1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol

(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol (PubChem CID 171268398) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol
PubChem CID171268398
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H19FN2O3/c1-8(2)3-6-12(17)13(15)10-7-9(16(18)19)4-5-11(10)14/h4-5,7-8,12-13,17H,3,6,15H2,1-2H3/t12-,13+/m1/s1
InChIKeyYFQRLFHEZPFSJY-OLZOCXBDSA-N
XLogP2.53
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
CID 171260784
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261683
(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
CID 171267862
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403
(1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol
CID 171271749
(1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171205958
ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate
CID 171248340
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol
CID 171271832
3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535
1-(2-fluoro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874531
(1R)-1-(2-fluoro-5-nitrophenyl)hexan-1-amine
CID 171205955
(1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride
CID 171260885

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol (CID 171268398) is (1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol is CC(C)CC[C@@H](O)[C@@H](N)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol?
The InChIKey is YFQRLFHEZPFSJY-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-8(2)3-6-12(17)13(15)10-7-9(16(18)19)4-5-11(10)14/h4-5,7-8,12-13,17H,3,6,15H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol?
(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol has a molecular weight of 270.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171268398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).