4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

C12H15BrF3NO — CID 54961761

IUPAC4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESCc1cc(NCCCOCC(F)(F)F)ccc1Br
InChIInChI=1S/C12H15BrF3NO/c1-9-7-10(3-4-11(9)13)17-5-2-6-18-8-12(14,15)16/h3-4,7,17H,2,5-6,8H2,1H3
InChIKeyDEQCVANXGCHUBX-UHFFFAOYSA-N
MW326.16 g/mol
LogP4.14
Rot. Bonds6

About 4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (PubChem CID 54961761) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.

Molecular Properties

Compound Name4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
PubChem CID54961761
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESCc1cc(NCCCOCC(F)(F)F)ccc1Br
InChIInChI=1S/C12H15BrF3NO/c1-9-7-10(3-4-11(9)13)17-5-2-6-18-8-12(14,15)16/h3-4,7,17H,2,5-6,8H2,1H3
InChIKeyDEQCVANXGCHUBX-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The IUPAC name of 4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (CID 54961761) is 4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.
What is the SMILES notation for 4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The canonical SMILES for 4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is Cc1cc(NCCCOCC(F)(F)F)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The InChIKey is DEQCVANXGCHUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-9-7-10(3-4-11(9)13)17-5-2-6-18-8-12(14,15)16/h3-4,7,17H,2,5-6,8H2,1H3.
What are the key properties of 4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline has a molecular weight of 326.16 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is sourced from PubChem (CID 54961761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).