4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline

C14H13BrF3NO — CID 63450598

IUPAC4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline
SMILESCCC(Nc1ccc(Br)cc1C(F)(F)F)c1ccco1
InChIInChI=1S/C14H13BrF3NO/c1-2-11(13-4-3-7-20-13)19-12-6-5-9(15)8-10(12)14(16,17)18/h3-8,11,19H,2H2,1H3
InChIKeyFTAIHMLUNFEIMU-UHFFFAOYSA-N
MW348.16 g/mol
LogP5.62
Rot. Bonds4

About 4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline

4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline (PubChem CID 63450598) has the molecular formula C14H13BrF3NO and a molecular weight of 348.16 g/mol. Its IUPAC name is 4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline
PubChem CID63450598
Molecular FormulaC14H13BrF3NO
Molecular Weight348.16 g/mol
Exact Mass347.01
IUPAC Name4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline
SMILESCCC(Nc1ccc(Br)cc1C(F)(F)F)c1ccco1
InChIInChI=1S/C14H13BrF3NO/c1-2-11(13-4-3-7-20-13)19-12-6-5-9(15)8-10(12)14(16,17)18/h3-8,11,19H,2H2,1H3
InChIKeyFTAIHMLUNFEIMU-UHFFFAOYSA-N
XLogP5.62
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.16
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline (CID 63450598) is 4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline is CCC(Nc1ccc(Br)cc1C(F)(F)F)c1ccco1.
What is the InChIKey of 4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline?
The InChIKey is FTAIHMLUNFEIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO/c1-2-11(13-4-3-7-20-13)19-12-6-5-9(15)8-10(12)14(16,17)18/h3-8,11,19H,2H2,1H3.
What are the key properties of 4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline has a molecular weight of 348.16 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(furan-2-yl)propyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 63450598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).