4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol

C11H10F3NO3 — CID 170477477

IUPAC4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1C=CCCO
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)9-5-4-8(3-1-2-6-16)10(7-9)15(17)18/h1,3-5,7,16H,2,6H2
InChIKeyGWWDDECXXYKPJI-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.01
Rot. Bonds4

About 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol

4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol (PubChem CID 170477477) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol.

Molecular Properties

Compound Name4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
PubChem CID170477477
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1C=CCCO
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)9-5-4-8(3-1-2-6-16)10(7-9)15(17)18/h1,3-5,7,16H,2,6H2
InChIKeyGWWDDECXXYKPJI-UHFFFAOYSA-N
XLogP3.01
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491397
(E)-4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ene-1,2-diol
CID 18757543
4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477046
4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol
CID 170477231
1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone
CID 170477451
2-nitro-1-[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzene
CID 171364975
4-[2-amino-5-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477172
2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid
CID 170477459
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
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784

Frequently Asked Questions

What is the IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol?
The IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol (CID 170477477) is 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol.
What is the SMILES notation for 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol?
The canonical SMILES for 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1C=CCCO.
What is the InChIKey of 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol?
The InChIKey is GWWDDECXXYKPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c12-11(13,14)9-5-4-8(3-1-2-6-16)10(7-9)15(17)18/h1,3-5,7,16H,2,6H2.
What are the key properties of 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol?
4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol has a molecular weight of 261.20 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol is sourced from PubChem (CID 170477477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).