(E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol

C10H8F3NO3 — CID 15402071

IUPAC(E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol
SMILESO=[N+]([O-])c1ccc(/C=C/C(O)C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)9(15)6-3-7-1-4-8(5-2-7)14(16)17/h1-6,9,15H/b6-3+
InChIKeyOGDAJAPGMPEAHM-ZZXKWVIFSA-N
MW247.17 g/mol
LogP2.53
Rot. Bonds3

About (E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol

(E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol (PubChem CID 15402071) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol
PubChem CID15402071
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name(E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol
SMILESO=[N+]([O-])c1ccc(/C=C/C(O)C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)9(15)6-3-7-1-4-8(5-2-7)14(16)17/h1-6,9,15H/b6-3+
InChIKeyOGDAJAPGMPEAHM-ZZXKWVIFSA-N
XLogP2.53
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 52.53
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'}

Analyze (E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Propen-1-ol, 3-(4-nitrophenyl)-
CID 5462894
P-Nitrobenzotrifluoride
CID 9821
1-(Difluoromethyl)-4-nitrobenzene
CID 640443
1-(1,1-Difluoroethyl)-4-nitrobenzene
CID 12070548
1-Nitro-4-(pentafluoroethyl)benzene
CID 14111638
2,2,2-Trifluoro-1-(2-nitrophenyl)ethan-1-ol
CID 18752822
3-(4-Nitrophenyl)propan-1-ol
CID 13423051
2,2,2-Trifluoro-1-(3-nitrophenyl)ethanol
CID 2844842
1-Nitro-4-(2,2,2-trifluoroethyl)benzene
CID 10798263
1-(Heptafluoropropyl)-4-nitrobenzene
CID 13538431
1-Nitro-4-(nonafluorobutyl)benzene
CID 21959575
(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one
CID 11333795

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol?
The IUPAC name of (E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol (CID 15402071) is (E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol?
The canonical SMILES for (E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol is O=[N+]([O-])c1ccc(/C=C/C(O)C(F)(F)F)cc1.
What is the InChIKey of (E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol?
The InChIKey is OGDAJAPGMPEAHM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-10(12,13)9(15)6-3-7-1-4-8(5-2-7)14(16)17/h1-6,9,15H/b6-3+.
What are the key properties of (E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol?
(E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol has a molecular weight of 247.17 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-(4-nitrophenyl)but-3-en-2-ol is sourced from PubChem (CID 15402071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).