N,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline

C14H18F3NO — CID 164666714

IUPACN,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline
SMILESCCN(CC)c1ccccc1[C@H]1O[C@@H]1CC(F)(F)F
InChIInChI=1S/C14H18F3NO/c1-3-18(4-2)11-8-6-5-7-10(11)13-12(19-13)9-14(15,16)17/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-/m1/s1
InChIKeyORBGTFVLNYSHRW-CHWSQXEVSA-N
MW273.30 g/mol
LogP3.93
Rot. Bonds5

About N,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline

N,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline (PubChem CID 164666714) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is N,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline
PubChem CID164666714
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC NameN,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline
SMILESCCN(CC)c1ccccc1[C@H]1O[C@@H]1CC(F)(F)F
InChIInChI=1S/C14H18F3NO/c1-3-18(4-2)11-8-6-5-7-10(11)13-12(19-13)9-14(15,16)17/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-/m1/s1
InChIKeyORBGTFVLNYSHRW-CHWSQXEVSA-N
XLogP3.93
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
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,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline?
The IUPAC name of N,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline (CID 164666714) is N,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline.
What is the SMILES notation for N,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline?
The canonical SMILES for N,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline is CCN(CC)c1ccccc1[C@H]1O[C@@H]1CC(F)(F)F.
What is the InChIKey of N,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline?
The InChIKey is ORBGTFVLNYSHRW-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-3-18(4-2)11-8-6-5-7-10(11)13-12(19-13)9-14(15,16)17/h5-8,12-13H,3-4,9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of N,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline?
N,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline has a molecular weight of 273.30 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(2R,3R)-3-(2,2,2-trifluoroethyl)oxiran-2-yl]aniline is sourced from PubChem (CID 164666714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).