methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate

C10H9BrF3NO2 — CID 60790807

IUPACmethyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
SMILESCOC(=O)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H9BrF3NO2/c1-17-9(16)5-15-8-3-2-6(11)4-7(8)10(12,13)14/h2-4,15H,5H2,1H3
InChIKeyTWHOJNQYWGWKSH-UHFFFAOYSA-N
MW312.09 g/mol
LogP3.05
Rot. Bonds3

About methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate

methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate (PubChem CID 60790807) has the molecular formula C10H9BrF3NO2 and a molecular weight of 312.09 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
PubChem CID60790807
Molecular FormulaC10H9BrF3NO2
Molecular Weight312.09 g/mol
Exact Mass310.98
IUPAC Namemethyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
SMILESCOC(=O)CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H9BrF3NO2/c1-17-9(16)5-15-8-3-2-6(11)4-7(8)10(12,13)14/h2-4,15H,5H2,1H3
InChIKeyTWHOJNQYWGWKSH-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-amino-2-(trifluoromethyl)anilino]acetate
CID 54935472
2-[4-bromo-2-(trifluoromethyl)anilino]-N-(2-methoxyethyl)acetamide
CID 61487652
2-[[2-[4-bromo-2-(trifluoromethyl)anilino]acetyl]amino]acetic acid
CID 65484378
ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
CID 60792217
2-[4-bromo-2-(trifluoromethyl)anilino]-N-(cyclopropylmethyl)acetamide
CID 60791450
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
methyl 2-(5-bromo-2-methylanilino)acetate
CID 43806066
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanamide
CID 60790963
(Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid
CID 103239531
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid
CID 65484776

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate?
The IUPAC name of methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate (CID 60790807) is methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate?
The canonical SMILES for methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate is COC(=O)CNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate?
The InChIKey is TWHOJNQYWGWKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2/c1-17-9(16)5-15-8-3-2-6(11)4-7(8)10(12,13)14/h2-4,15H,5H2,1H3.
What are the key properties of methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate?
methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate has a molecular weight of 312.09 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 60790807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).