2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline

C10H10BrClF3NO — CID 113445488

IUPAC2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline
SMILESCc1cc(Br)c(NCCOC(F)(F)F)cc1Cl
InChIInChI=1S/C10H10BrClF3NO/c1-6-4-7(11)9(5-8(6)12)16-2-3-17-10(13,14)15/h4-5,16H,2-3H2,1H3
InChIKeySKKOBFZFEIIQRN-UHFFFAOYSA-N
MW332.55 g/mol
LogP4.36
Rot. Bonds4

About 2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline

2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline (PubChem CID 113445488) has the molecular formula C10H10BrClF3NO and a molecular weight of 332.55 g/mol. Its IUPAC name is 2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline
PubChem CID113445488
Molecular FormulaC10H10BrClF3NO
Molecular Weight332.55 g/mol
Exact Mass330.96
IUPAC Name2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline
SMILESCc1cc(Br)c(NCCOC(F)(F)F)cc1Cl
InChIInChI=1S/C10H10BrClF3NO/c1-6-4-7(11)9(5-8(6)12)16-2-3-17-10(13,14)15/h4-5,16H,2-3H2,1H3
InChIKeySKKOBFZFEIIQRN-UHFFFAOYSA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline
CID 106452481
2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline
CID 104722862
2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline
CID 104723520
2-bromo-5-chloro-N-(2-cyclopentylethyl)-4-methylaniline
CID 114191103
2,5-dichloro-N-(2-methoxyethyl)-4-methylaniline
CID 104726849
2-bromo-5-chloro-4-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 104723469
tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate
CID 113445471
N-(2-bromo-5-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104723917
2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112589304
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
2-(2-bromo-5-chloro-4-methylanilino)-N-tert-butylacetamide
CID 113445483
2-bromo-5-chloro-N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-methylaniline
CID 106438063

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline?
The IUPAC name of 2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline (CID 113445488) is 2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline is Cc1cc(Br)c(NCCOC(F)(F)F)cc1Cl.
What is the InChIKey of 2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline?
The InChIKey is SKKOBFZFEIIQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF3NO/c1-6-4-7(11)9(5-8(6)12)16-2-3-17-10(13,14)15/h4-5,16H,2-3H2,1H3.
What are the key properties of 2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline?
2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline has a molecular weight of 332.55 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline is sourced from PubChem (CID 113445488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).