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

C13H14F3NO2 — CID 141205196

IUPACN,N-bis(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(N(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)9-1-3-10(4-2-9)17(5-11-7-18-11)6-12-8-19-12/h1-4,11-12H,5-8H2
InChIKeyVUZMYFNCBSEKNQ-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.31
Rot. Bonds5

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

N,N-bis(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 141205196) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is N,N-bis(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN,N-bis(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline
PubChem CID141205196
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC NameN,N-bis(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(N(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)9-1-3-10(4-2-9)17(5-11-7-18-11)6-12-8-19-12/h1-4,11-12H,5-8H2
InChIKeyVUZMYFNCBSEKNQ-UHFFFAOYSA-N
XLogP2.31
TPSA28.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,N-bis(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of N,N-bis(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline (CID 141205196) is N,N-bis(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for N,N-bis(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for N,N-bis(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(N(CC2CO2)CC2CO2)cc1.
What is the InChIKey of N,N-bis(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is VUZMYFNCBSEKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-13(15,16)9-1-3-10(4-2-9)17(5-11-7-18-11)6-12-8-19-12/h1-4,11-12H,5-8H2.
What are the key properties of N,N-bis(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline?
N,N-bis(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 273.25 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(oxiran-2-ylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 141205196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).