3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide

C12H14BrF3N2O2 — CID 107872781

IUPAC3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
SMILESCc1c(N)cc(Br)cc1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C12H14BrF3N2O2/c1-7-9(4-8(13)5-10(7)17)11(19)18-2-3-20-6-12(14,15)16/h4-5H,2-3,6,17H2,1H3,(H,18,19)
InChIKeySTPAWRZZTZTZME-UHFFFAOYSA-N
MW355.15 g/mol
LogP2.65
Rot. Bonds5

About 3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide

3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide (PubChem CID 107872781) has the molecular formula C12H14BrF3N2O2 and a molecular weight of 355.15 g/mol. Its IUPAC name is 3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide.

Molecular Properties

Compound Name3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
PubChem CID107872781
Molecular FormulaC12H14BrF3N2O2
Molecular Weight355.15 g/mol
Exact Mass354.02
IUPAC Name3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
SMILESCc1c(N)cc(Br)cc1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C12H14BrF3N2O2/c1-7-9(4-8(13)5-10(7)17)11(19)18-2-3-20-6-12(14,15)16/h4-5H,2-3,6,17H2,1H3,(H,18,19)
InChIKeySTPAWRZZTZTZME-UHFFFAOYSA-N
XLogP2.65
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-N-(2-methoxyethyl)-2-methylbenzamide
CID 107871969
3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide
CID 114011315
5-amino-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide;hydrochloride
CID 120620047
tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate
CID 107873195
5-bromo-2-hydrazinyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxamide
CID 63832210
2-amino-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 55261445
3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide
CID 107872185
3-amino-5-bromo-N-[3-(diethylamino)-3-oxopropyl]-2-methylbenzamide
CID 107872306
3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide
CID 107872634
6-methyl-4-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyridine-3-carboxamide
CID 103717467
2-amino-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 62511103
3-amino-5-bromo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 107873229

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The IUPAC name of 3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide (CID 107872781) is 3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide.
What is the SMILES notation for 3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The canonical SMILES for 3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide is Cc1c(N)cc(Br)cc1C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
The InChIKey is STPAWRZZTZTZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2/c1-7-9(4-8(13)5-10(7)17)11(19)18-2-3-20-6-12(14,15)16/h4-5H,2-3,6,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide?
3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide has a molecular weight of 355.15 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide is sourced from PubChem (CID 107872781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).