4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline

C13H15BrF3NO2 — CID 107389302

IUPAC4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCC1(C)OCC(CNc2ccc(Br)cc2C(F)(F)F)O1
InChIInChI=1S/C13H15BrF3NO2/c1-12(2)19-7-9(20-12)6-18-11-4-3-8(14)5-10(11)13(15,16)17/h3-5,9,18H,6-7H2,1-2H3
InChIKeyNQDCOKFITLVHSN-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.03
Rot. Bonds3

About 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline

4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 107389302) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID107389302
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCC1(C)OCC(CNc2ccc(Br)cc2C(F)(F)F)O1
InChIInChI=1S/C13H15BrF3NO2/c1-12(2)19-7-9(20-12)6-18-11-4-3-8(14)5-10(11)13(15,16)17/h3-5,9,18H,6-7H2,1-2H3
InChIKeyNQDCOKFITLVHSN-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline (CID 107389302) is 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline is CC1(C)OCC(CNc2ccc(Br)cc2C(F)(F)F)O1.
What is the InChIKey of 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is NQDCOKFITLVHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-12(2)19-7-9(20-12)6-18-11-4-3-8(14)5-10(11)13(15,16)17/h3-5,9,18H,6-7H2,1-2H3.
What are the key properties of 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 354.17 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107389302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).