3-bromo-N-(4,4,4-trifluorobutyl)aniline

C10H11BrF3N — CID 115513477

IUPAC3-bromo-N-(4,4,4-trifluorobutyl)aniline
SMILESFC(F)(F)CCCNc1cccc(Br)c1
InChIInChI=1S/C10H11BrF3N/c11-8-3-1-4-9(7-8)15-6-2-5-10(12,13)14/h1,3-4,7,15H,2,5-6H2
InChIKeyPDHGEUYMWFPXRP-UHFFFAOYSA-N
MW282.10 g/mol
LogP4.20
Rot. Bonds4

About 3-bromo-N-(4,4,4-trifluorobutyl)aniline

3-bromo-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 115513477) has the molecular formula C10H11BrF3N and a molecular weight of 282.10 g/mol. Its IUPAC name is 3-bromo-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(4,4,4-trifluorobutyl)aniline
PubChem CID115513477
Molecular FormulaC10H11BrF3N
Molecular Weight282.10 g/mol
Exact Mass281.00
IUPAC Name3-bromo-N-(4,4,4-trifluorobutyl)aniline
SMILESFC(F)(F)CCCNc1cccc(Br)c1
InChIInChI=1S/C10H11BrF3N/c11-8-3-1-4-9(7-8)15-6-2-5-10(12,13)14/h1,3-4,7,15H,2,5-6H2
InChIKeyPDHGEUYMWFPXRP-UHFFFAOYSA-N
XLogP4.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 54.20
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

5-(3-bromoanilino)pentan-1-ol
CID 62227140
3-bromo-N-octylaniline
CID 43129310
3-bromo-5-methyl-N-(4,4,4-trifluorobutyl)aniline
CID 107583136
3-N,3-N-dimethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,3-diamine
CID 113326394
2,4-dibromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513613
3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline
CID 113326329
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515448
3-bromo-N-(3-methylsulfonylpropyl)aniline
CID 63190564
N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513834
3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 59590019
4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)aniline
CID 113326312

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 3-bromo-N-(4,4,4-trifluorobutyl)aniline (CID 115513477) is 3-bromo-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 3-bromo-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 3-bromo-N-(4,4,4-trifluorobutyl)aniline is FC(F)(F)CCCNc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is PDHGEUYMWFPXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3N/c11-8-3-1-4-9(7-8)15-6-2-5-10(12,13)14/h1,3-4,7,15H,2,5-6H2.
What are the key properties of 3-bromo-N-(4,4,4-trifluorobutyl)aniline?
3-bromo-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 282.10 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 115513477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).