2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline

C12H13ClF3NO — CID 43121875

IUPAC2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(Cl)c1NCC1CCCO1
InChIInChI=1S/C12H13ClF3NO/c13-10-5-1-4-9(12(14,15)16)11(10)17-7-8-3-2-6-18-8/h1,4-5,8,17H,2-3,6-7H2
InChIKeyBPVGXNAYQGTKAE-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.95
Rot. Bonds3

About 2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline

2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline (PubChem CID 43121875) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is 2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline
PubChem CID43121875
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(Cl)c1NCC1CCCO1
InChIInChI=1S/C12H13ClF3NO/c13-10-5-1-4-9(12(14,15)16)11(10)17-7-8-3-2-6-18-8/h1,4-5,8,17H,2-3,6-7H2
InChIKeyBPVGXNAYQGTKAE-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline (CID 43121875) is 2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline is FC(F)(F)c1cccc(Cl)c1NCC1CCCO1.
What is the InChIKey of 2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline?
The InChIKey is BPVGXNAYQGTKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c13-10-5-1-4-9(12(14,15)16)11(10)17-7-8-3-2-6-18-8/h1,4-5,8,17H,2-3,6-7H2.
What are the key properties of 2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline?
2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline has a molecular weight of 279.69 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)aniline is sourced from PubChem (CID 43121875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).