2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline

C15H19ClF3NO — CID 123270390

IUPAC2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline
SMILESCCN(CC1CCOC1)c1ccc(C(F)(F)F)cc1CCl
InChIInChI=1S/C15H19ClF3NO/c1-2-20(9-11-5-6-21-10-11)14-4-3-13(15(17,18)19)7-12(14)8-16/h3-4,7,11H,2,5-6,8-10H2,1H3
InChIKeyWBYCDROXRUAVLX-UHFFFAOYSA-N
MW321.77 g/mol
LogP4.31
Rot. Bonds5

About 2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline

2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 123270390) has the molecular formula C15H19ClF3NO and a molecular weight of 321.77 g/mol. Its IUPAC name is 2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline
PubChem CID123270390
Molecular FormulaC15H19ClF3NO
Molecular Weight321.77 g/mol
Exact Mass321.11
IUPAC Name2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline
SMILESCCN(CC1CCOC1)c1ccc(C(F)(F)F)cc1CCl
InChIInChI=1S/C15H19ClF3NO/c1-2-20(9-11-5-6-21-10-11)14-4-3-13(15(17,18)19)7-12(14)8-16/h3-4,7,11H,2,5-6,8-10H2,1H3
InChIKeyWBYCDROXRUAVLX-UHFFFAOYSA-N
XLogP4.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline (CID 123270390) is 2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline is CCN(CC1CCOC1)c1ccc(C(F)(F)F)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is WBYCDROXRUAVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3NO/c1-2-20(9-11-5-6-21-10-11)14-4-3-13(15(17,18)19)7-12(14)8-16/h3-4,7,11H,2,5-6,8-10H2,1H3.
What are the key properties of 2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline?
2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 321.77 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-ethyl-N-(oxolan-3-ylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 123270390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).