3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline

C13H17BrF3NO — CID 107336186

IUPAC3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
SMILESCC(C)CCCNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H17BrF3NO/c1-9(2)4-3-7-18-10-5-6-12(11(14)8-10)19-13(15,16)17/h5-6,8-9,18H,3-4,7H2,1-2H3
InChIKeySNZHGCQVUJQYDB-UHFFFAOYSA-N
MW340.18 g/mol
LogP5.20
Rot. Bonds6

About 3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline

3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline (PubChem CID 107336186) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
PubChem CID107336186
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
SMILESCC(C)CCCNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H17BrF3NO/c1-9(2)4-3-7-18-10-5-6-12(11(14)8-10)19-13(15,16)17/h5-6,8-9,18H,3-4,7H2,1-2H3
InChIKeySNZHGCQVUJQYDB-UHFFFAOYSA-N
XLogP5.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.18
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
CID 107336208
N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 83157081
3-bromo-4-chloro-N-(4-methylpentyl)aniline
CID 83155422
3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline
CID 107336219
3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline
CID 107336309
3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline
CID 107335831
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163
4-bromo-3-methyl-N-(4-methylpentyl)aniline
CID 83155859
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine
CID 102715012
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline (CID 107336186) is 3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline is CC(C)CCCNc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline?
The InChIKey is SNZHGCQVUJQYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-9(2)4-3-7-18-10-5-6-12(11(14)8-10)19-13(15,16)17/h5-6,8-9,18H,3-4,7H2,1-2H3.
What are the key properties of 3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline?
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline has a molecular weight of 340.18 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107336186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).