2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol

C11H12F3NO2 — CID 71770223

IUPAC2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol
SMILESC=CC(CO)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO2/c1-2-8(7-16)15-9-3-5-10(6-4-9)17-11(12,13)14/h2-6,8,15-16H,1,7H2
InChIKeyVDTOUCOMWUJCFH-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.54
Rot. Bonds5

About 2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol

2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol (PubChem CID 71770223) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol
PubChem CID71770223
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol
SMILESC=CC(CO)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO2/c1-2-8(7-16)15-9-3-5-10(6-4-9)17-11(12,13)14/h2-6,8,15-16H,1,7H2
InChIKeyVDTOUCOMWUJCFH-UHFFFAOYSA-N
XLogP2.54
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline
CID 43095630
2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol
CID 65333064
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid
CID 114242256
N-fluoro-4-(trifluoromethoxy)aniline
CID 142989818
N-[4-(trifluoromethoxy)phenyl]hexa-2,5-dienamide
CID 142643908
3,3,3-trifluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 174736453
[4-(trifluoromethoxy)anilino]azanium
CID 140653145
5-hydroxy-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 79198633
N-(methylideneamino)-4-(trifluoromethoxy)aniline
CID 155060711
2-(2,2,2-trifluoroethylamino)-2-[4-(trifluoromethoxy)phenyl]ethanol
CID 61047319
2-amino-3-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 64573058

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol?
The IUPAC name of 2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol (CID 71770223) is 2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol.
What is the SMILES notation for 2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol?
The canonical SMILES for 2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol is C=CC(CO)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol?
The InChIKey is VDTOUCOMWUJCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-2-8(7-16)15-9-3-5-10(6-4-9)17-11(12,13)14/h2-6,8,15-16H,1,7H2.
What are the key properties of 2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol?
2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol has a molecular weight of 247.22 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)anilino]but-3-en-1-ol is sourced from PubChem (CID 71770223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).