2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline

C15H15BrF3NO — CID 115511628

IUPAC2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCc1cc(C(C)Nc2ccc(C(F)(F)F)cc2Br)c(C)o1
InChIInChI=1S/C15H15BrF3NO/c1-8-6-12(10(3)21-8)9(2)20-14-5-4-11(7-13(14)16)15(17,18)19/h4-7,9,20H,1-3H3
InChIKeyVXTZFOAHLWSOHH-UHFFFAOYSA-N
MW362.19 g/mol
LogP5.85
Rot. Bonds3

About 2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline

2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline (PubChem CID 115511628) has the molecular formula C15H15BrF3NO and a molecular weight of 362.19 g/mol. Its IUPAC name is 2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline
PubChem CID115511628
Molecular FormulaC15H15BrF3NO
Molecular Weight362.19 g/mol
Exact Mass361.03
IUPAC Name2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCc1cc(C(C)Nc2ccc(C(F)(F)F)cc2Br)c(C)o1
InChIInChI=1S/C15H15BrF3NO/c1-8-6-12(10(3)21-8)9(2)20-14-5-4-11(7-13(14)16)15(17,18)19/h4-7,9,20H,1-3H3
InChIKeyVXTZFOAHLWSOHH-UHFFFAOYSA-N
XLogP5.85
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.19
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511592
N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline
CID 115511995
5-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylaniline
CID 43729713
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2,4-difluoroaniline
CID 43121314
5-bromo-2-chloro-N-[1-(2,5-dimethylfuran-3-yl)ethyl]aniline
CID 63478098
2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol
CID 115511777
2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 115512308
5-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106796117
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-iodo-2-methylaniline
CID 114256989
5-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-6-methylpyridin-2-amine
CID 103915139
[(2,5-dimethylfuran-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methyl]hydrazine
CID 102759916
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline
CID 61167356

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline (CID 115511628) is 2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline is Cc1cc(C(C)Nc2ccc(C(F)(F)F)cc2Br)c(C)o1.
What is the InChIKey of 2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is VXTZFOAHLWSOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3NO/c1-8-6-12(10(3)21-8)9(2)20-14-5-4-11(7-13(14)16)15(17,18)19/h4-7,9,20H,1-3H3.
What are the key properties of 2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline?
2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 362.19 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115511628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).