4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline

C12H13BrF3NO — CID 60791611

IUPAC4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCC1CCCO1
InChIInChI=1S/C12H13BrF3NO/c13-8-3-4-11(10(6-8)12(14,15)16)17-7-9-2-1-5-18-9/h3-4,6,9,17H,1-2,5,7H2
InChIKeyIOEIDYFOIRVVCA-UHFFFAOYSA-N
MW324.14 g/mol
LogP4.06
Rot. Bonds3

About 4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline

4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline (PubChem CID 60791611) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
PubChem CID60791611
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCC1CCCO1
InChIInChI=1S/C12H13BrF3NO/c13-8-3-4-11(10(6-8)12(14,15)16)17-7-9-2-1-5-18-9/h3-4,6,9,17H,1-2,5,7H2
InChIKeyIOEIDYFOIRVVCA-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline (CID 60791611) is 4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)ccc1NCC1CCCO1.
What is the InChIKey of 4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline?
The InChIKey is IOEIDYFOIRVVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c13-8-3-4-11(10(6-8)12(14,15)16)17-7-9-2-1-5-18-9/h3-4,6,9,17H,1-2,5,7H2.
What are the key properties of 4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline has a molecular weight of 324.14 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 60791611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).