4-bromo-N-butyl-3-(trifluoromethyl)aniline

C11H13BrF3N — CID 43228567

IUPAC4-bromo-N-butyl-3-(trifluoromethyl)aniline
SMILESCCCCNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3N/c1-2-3-6-16-8-4-5-10(12)9(7-8)11(13,14)15/h4-5,7,16H,2-3,6H2,1H3
InChIKeyYWPPGXXZQCALMW-UHFFFAOYSA-N
MW296.13 g/mol
LogP4.68
Rot. Bonds4

About 4-bromo-N-butyl-3-(trifluoromethyl)aniline

4-bromo-N-butyl-3-(trifluoromethyl)aniline (PubChem CID 43228567) has the molecular formula C11H13BrF3N and a molecular weight of 296.13 g/mol. Its IUPAC name is 4-bromo-N-butyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-butyl-3-(trifluoromethyl)aniline
PubChem CID43228567
Molecular FormulaC11H13BrF3N
Molecular Weight296.13 g/mol
Exact Mass295.02
IUPAC Name4-bromo-N-butyl-3-(trifluoromethyl)aniline
SMILESCCCCNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3N/c1-2-3-6-16-8-4-5-10(12)9(7-8)11(13,14)15/h4-5,7,16H,2-3,6H2,1H3
InChIKeyYWPPGXXZQCALMW-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(3-fluoropropyl)-3-(trifluoromethyl)aniline
CID 81106703
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline
CID 112589166
tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698
4-bromo-N-heptan-4-yl-3-(trifluoromethyl)aniline
CID 43680414
N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide
CID 103604165
5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
N-[4-bromo-3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 3671592
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-bromo-N-hexyl-3-methylaniline
CID 28877172
4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 105403156
4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320786
4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline
CID 64854742

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-butyl-3-(trifluoromethyl)aniline (CID 43228567) is 4-bromo-N-butyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-butyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-butyl-3-(trifluoromethyl)aniline is CCCCNc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-butyl-3-(trifluoromethyl)aniline?
The InChIKey is YWPPGXXZQCALMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N/c1-2-3-6-16-8-4-5-10(12)9(7-8)11(13,14)15/h4-5,7,16H,2-3,6H2,1H3.
What are the key properties of 4-bromo-N-butyl-3-(trifluoromethyl)aniline?
4-bromo-N-butyl-3-(trifluoromethyl)aniline has a molecular weight of 296.13 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43228567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).