2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid

C12H13BrF3NO2 — CID 65484967

IUPAC2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid
SMILESCC(C)N(CC(=O)O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-7(2)17(6-11(18)19)10-4-3-8(13)5-9(10)12(14,15)16/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyRXACMWXWUVWETE-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.77
Rot. Bonds4

About 2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid

2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid (PubChem CID 65484967) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid
PubChem CID65484967
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid
SMILESCC(C)N(CC(=O)O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-7(2)17(6-11(18)19)10-4-3-8(13)5-9(10)12(14,15)16/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyRXACMWXWUVWETE-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-bromo-N-cyclopropyl-2-(trifluoromethyl)anilino]propanoic acid
CID 65484775
4-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 107332877
3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 107332607
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol
CID 107289791
1-[4-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 79390821
4-bromo-N-(3-bromopropyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 107333532
3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285477
2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid
CID 107285592
ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate
CID 65483634
[4-bromo-2-(trifluoromethyl)phenoxy]-(4-methylpentan-2-yl)carbamic acid
CID 135282250
2-[4-amino-N-methyl-2-(trifluoromethyl)anilino]acetic acid
CID 62255633

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid (CID 65484967) is 2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid is CC(C)N(CC(=O)O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid?
The InChIKey is RXACMWXWUVWETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-7(2)17(6-11(18)19)10-4-3-8(13)5-9(10)12(14,15)16/h3-5,7H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid?
2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid has a molecular weight of 340.14 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 65484967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).