N-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline

C16H14F3NO — CID 87283573

IUPACN-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline
SMILESFC(F)(F)C1(C(Nc2ccccc2)c2ccccc2)CO1
InChIInChI=1S/C16H14F3NO/c17-16(18,19)15(11-21-15)14(12-7-3-1-4-8-12)20-13-9-5-2-6-10-13/h1-10,14,20H,11H2
InChIKeyUEFNFYGNMQPYQL-UHFFFAOYSA-N
MW293.29 g/mol
LogP4.17
Rot. Bonds4

About N-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline

N-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline (PubChem CID 87283573) has the molecular formula C16H14F3NO and a molecular weight of 293.29 g/mol. Its IUPAC name is N-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline.

Molecular Properties

Compound NameN-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline
PubChem CID87283573
Molecular FormulaC16H14F3NO
Molecular Weight293.29 g/mol
Exact Mass293.10
IUPAC NameN-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline
SMILESFC(F)(F)C1(C(Nc2ccccc2)c2ccccc2)CO1
InChIInChI=1S/C16H14F3NO/c17-16(18,19)15(11-21-15)14(12-7-3-1-4-8-12)20-13-9-5-2-6-10-13/h1-10,14,20H,11H2
InChIKeyUEFNFYGNMQPYQL-UHFFFAOYSA-N
XLogP4.17
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 54.17
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-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline?
The IUPAC name of N-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline (CID 87283573) is N-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline.
What is the SMILES notation for N-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline?
The canonical SMILES for N-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline is FC(F)(F)C1(C(Nc2ccccc2)c2ccccc2)CO1.
What is the InChIKey of N-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline?
The InChIKey is UEFNFYGNMQPYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO/c17-16(18,19)15(11-21-15)14(12-7-3-1-4-8-12)20-13-9-5-2-6-10-13/h1-10,14,20H,11H2.
What are the key properties of N-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline?
N-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline has a molecular weight of 293.29 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[phenyl-[2-(trifluoromethyl)oxiran-2-yl]methyl]aniline is sourced from PubChem (CID 87283573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).