(1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol

C10H11F3N2O4 — CID 126600627

IUPAC(1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESCC(O)[C@@](N)(O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O4/c1-5(16)9(14,17)6-2-3-8(15(18)19)7(4-6)10(11,12)13/h2-5,16-17H,14H2,1H3/t5?,9-/m1/s1
InChIKeyZDXLHQACOSYFFO-OLAZFDQMSA-N
MW280.20 g/mol
LogP1.10
Rot. Bonds3

About (1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol

(1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol (PubChem CID 126600627) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is (1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol
PubChem CID126600627
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Name(1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol
SMILESCC(O)[C@@](N)(O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O4/c1-5(16)9(14,17)6-2-3-8(15(18)19)7(4-6)10(11,12)13/h2-5,16-17H,14H2,1H3/t5?,9-/m1/s1
InChIKeyZDXLHQACOSYFFO-OLAZFDQMSA-N
XLogP1.10
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 86190573
1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
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azane;4-nitro-3-(trifluoromethyl)phenol
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3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid
CID 105355281
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
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CID 12896998

Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol?
The IUPAC name of (1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol (CID 126600627) is (1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for (1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol?
The canonical SMILES for (1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol is CC(O)[C@@](N)(O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol?
The InChIKey is ZDXLHQACOSYFFO-OLAZFDQMSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c1-5(16)9(14,17)6-2-3-8(15(18)19)7(4-6)10(11,12)13/h2-5,16-17H,14H2,1H3/t5?,9-/m1/s1.
What are the key properties of (1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol?
(1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol has a molecular weight of 280.20 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 126600627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).