N-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline

C10H10F3NO — CID 141205201

IUPACN-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCC2CO2)cc1
InChIInChI=1S/C10H10F3NO/c11-10(12,13)7-1-3-8(4-2-7)14-5-9-6-15-9/h1-4,9,14H,5-6H2
InChIKeyUQWQCXVRGRBYDP-UHFFFAOYSA-N
MW217.19 g/mol
LogP2.52
Rot. Bonds3

About N-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline

N-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 141205201) has the molecular formula C10H10F3NO and a molecular weight of 217.19 g/mol. Its IUPAC name is N-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline
PubChem CID141205201
Molecular FormulaC10H10F3NO
Molecular Weight217.19 g/mol
Exact Mass217.07
IUPAC NameN-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCC2CO2)cc1
InChIInChI=1S/C10H10F3NO/c11-10(12,13)7-1-3-8(4-2-7)14-5-9-6-15-9/h1-4,9,14H,5-6H2
InChIKeyUQWQCXVRGRBYDP-UHFFFAOYSA-N
XLogP2.52
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of N-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline (CID 141205201) is N-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCC2CO2)cc1.
What is the InChIKey of N-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is UQWQCXVRGRBYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO/c11-10(12,13)7-1-3-8(4-2-7)14-5-9-6-15-9/h1-4,9,14H,5-6H2.
What are the key properties of N-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline?
N-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 217.19 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 141205201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).