2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H12BrF3N2O3 — CID 107627310

IUPAC2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1c(Br)cccc1NC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H12BrF3N2O3/c1-7-8(13)3-2-4-9(7)17-11(21)18(5-10(19)20)6-12(14,15)16/h2-4H,5-6H2,1H3,(H,17,21)(H,19,20)
InChIKeyCIIBUTYHFYJAMK-UHFFFAOYSA-N
MW369.14 g/mol
LogP3.24
Rot. Bonds4

About 2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 107627310) has the molecular formula C12H12BrF3N2O3 and a molecular weight of 369.14 g/mol. Its IUPAC name is 2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID107627310
Molecular FormulaC12H12BrF3N2O3
Molecular Weight369.14 g/mol
Exact Mass368.00
IUPAC Name2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1c(Br)cccc1NC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H12BrF3N2O3/c1-7-8(13)3-2-4-9(7)17-11(21)18(5-10(19)20)6-12(14,15)16/h2-4H,5-6H2,1H3,(H,17,21)(H,19,20)
InChIKeyCIIBUTYHFYJAMK-UHFFFAOYSA-N
XLogP3.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.14
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-2-methylphenyl)carbamoyl-methylamino]acetic acid
CID 107627390
2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 107627218
2-[(2,4-difluorophenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265443
2-[(3-fluoro-4-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263446
2-[(3-chlorophenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258723
2-[thiophen-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266672
N-(3-bromo-2-methylphenyl)-2,2,3,3-tetrafluoropropanamide
CID 103733456
2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263453
N-(3-bromo-2-methylphenyl)-2-hydroxyacetamide
CID 123237382
N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 113230236
2-[(2-fluoro-3-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81481850
2-[(2-amino-2-oxoethyl)-[(3-chloro-2-methylphenyl)carbamoyl]amino]acetic acid
CID 107437366

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 107627310) is 2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1c(Br)cccc1NC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is CIIBUTYHFYJAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O3/c1-7-8(13)3-2-4-9(7)17-11(21)18(5-10(19)20)6-12(14,15)16/h2-4H,5-6H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 369.14 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 107627310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).