2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide

C13H14BrF3N4O — CID 167811971

IUPAC2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide
SMILESCc1cc(Br)cc(C(N)C(=O)NCCC2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C13H14BrF3N4O/c1-7-4-8(6-9(14)5-7)10(18)11(22)19-3-2-12(20-21-12)13(15,16)17/h4-6,10H,2-3,18H2,1H3,(H,19,22)
InChIKeyIPOLWRXDWRHDCI-UHFFFAOYSA-N
MW379.18 g/mol
LogP2.99
Rot. Bonds5

About 2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide

2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide (PubChem CID 167811971) has the molecular formula C13H14BrF3N4O and a molecular weight of 379.18 g/mol. Its IUPAC name is 2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide
PubChem CID167811971
Molecular FormulaC13H14BrF3N4O
Molecular Weight379.18 g/mol
Exact Mass378.03
IUPAC Name2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide
SMILESCc1cc(Br)cc(C(N)C(=O)NCCC2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C13H14BrF3N4O/c1-7-4-8(6-9(14)5-7)10(18)11(22)19-3-2-12(20-21-12)13(15,16)17/h4-6,10H,2-3,18H2,1H3,(H,19,22)
InChIKeyIPOLWRXDWRHDCI-UHFFFAOYSA-N
XLogP2.99
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-2-(3-bromo-5-methylphenyl)acetic acid
CID 130864981
2-amino-2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114150555
2-amino-N-(2-aminoethyl)-2-(4-methylphenyl)acetamide
CID 106151018
2-amino-2-(4-methylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 106151234
3-bromo-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 104851794
2-amino-2-(4-methylphenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide
CID 120667053
1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene
CID 130132223
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171226749
(1R)-1-(3-bromo-5-methylphenyl)prop-2-en-1-amine
CID 130663763
2-(3-bromo-5-methylphenyl)-2-fluoroethanol
CID 178200098
2-amino-N-(4-bromo-2,6-difluorophenyl)-2-(4-methylphenyl)acetamide
CID 106312451
2-amino-N-(2-cyclopropylethyl)-2-(4-methylphenyl)acetamide;hydrochloride
CID 120668581

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide?
The IUPAC name of 2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide (CID 167811971) is 2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide is Cc1cc(Br)cc(C(N)C(=O)NCCC2(C(F)(F)F)N=N2)c1.
What is the InChIKey of 2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide?
The InChIKey is IPOLWRXDWRHDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N4O/c1-7-4-8(6-9(14)5-7)10(18)11(22)19-3-2-12(20-21-12)13(15,16)17/h4-6,10H,2-3,18H2,1H3,(H,19,22).
What are the key properties of 2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide?
2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide has a molecular weight of 379.18 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide is sourced from PubChem (CID 167811971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).