(E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol

C11H10F3NO4 — CID 18757543

IUPAC(E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1/C=C/C(O)CO
InChIInChI=1S/C11H10F3NO4/c12-11(13,14)8-3-1-7(2-4-9(17)6-16)10(5-8)15(18)19/h1-5,9,16-17H,6H2/b4-2+
InChIKeyOBALXRICACMMGD-DUXPYHPUSA-N
MW277.20 g/mol
LogP1.98
Rot. Bonds4

About (E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol

(E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol (PubChem CID 18757543) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is (E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol.

Molecular Properties

Compound Name(E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol
PubChem CID18757543
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name(E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1/C=C/C(O)CO
InChIInChI=1S/C11H10F3NO4/c12-11(13,14)8-3-1-7(2-4-9(17)6-16)10(5-8)15(18)19/h1-5,9,16-17H,6H2/b4-2+
InChIKeyOBALXRICACMMGD-DUXPYHPUSA-N
XLogP1.98
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.98
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

4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477477
2-nitro-1-[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzene
CID 171364975
(2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol
CID 974778
tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491397
(2S)-3-hydroxy-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7115950
1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820839
9H-fluoren-9-ylmethyl N-[3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470492
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892972
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide
CID 162542413

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol?
The IUPAC name of (E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol (CID 18757543) is (E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol.
What is the SMILES notation for (E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol?
The canonical SMILES for (E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1/C=C/C(O)CO.
What is the InChIKey of (E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol?
The InChIKey is OBALXRICACMMGD-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H10F3NO4/c12-11(13,14)8-3-1-7(2-4-9(17)6-16)10(5-8)15(18)19/h1-5,9,16-17H,6H2/b4-2+.
What are the key properties of (E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol?
(E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol has a molecular weight of 277.20 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol is sourced from PubChem (CID 18757543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).