5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid

C19H15BrF3NO4 — CID 67175276

IUPAC5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid
SMILESO=C(O)c1cc(COc2ccc(C(F)(F)F)cc2Br)ccc1NC(=O)C1CC1
InChIInChI=1S/C19H15BrF3NO4/c20-14-8-12(19(21,22)23)4-6-16(14)28-9-10-1-5-15(13(7-10)18(26)27)24-17(25)11-2-3-11/h1,4-8,11H,2-3,9H2,(H,24,25)(H,26,27)
InChIKeyVVRKHJXUTDUVBP-UHFFFAOYSA-N
MW458.23 g/mol
LogP5.09
Rot. Bonds6

About 5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid

5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid (PubChem CID 67175276) has the molecular formula C19H15BrF3NO4 and a molecular weight of 458.23 g/mol. Its IUPAC name is 5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid
PubChem CID67175276
Molecular FormulaC19H15BrF3NO4
Molecular Weight458.23 g/mol
Exact Mass457.01
IUPAC Name5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid
SMILESO=C(O)c1cc(COc2ccc(C(F)(F)F)cc2Br)ccc1NC(=O)C1CC1
InChIInChI=1S/C19H15BrF3NO4/c20-14-8-12(19(21,22)23)4-6-16(14)28-9-10-1-5-15(13(7-10)18(26)27)24-17(25)11-2-3-11/h1,4-8,11H,2-3,9H2,(H,24,25)(H,26,27)
InChIKeyVVRKHJXUTDUVBP-UHFFFAOYSA-N
XLogP5.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.23
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24992128
5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
CID 24995613
5-[(4-chloro-3-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24992129
2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 67175135
4-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672202
[4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174544278
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
2-(2-cyclopropylethoxy)-5-(trifluoromethyl)benzoic acid
CID 114157343
N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropanecarboxamide
CID 60522254
5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 107881036
[3-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methanol
CID 63051638
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462

Frequently Asked Questions

What is the IUPAC name of 5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid?
The IUPAC name of 5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid (CID 67175276) is 5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid.
What is the SMILES notation for 5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid?
The canonical SMILES for 5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid is O=C(O)c1cc(COc2ccc(C(F)(F)F)cc2Br)ccc1NC(=O)C1CC1.
What is the InChIKey of 5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid?
The InChIKey is VVRKHJXUTDUVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3NO4/c20-14-8-12(19(21,22)23)4-6-16(14)28-9-10-1-5-15(13(7-10)18(26)27)24-17(25)11-2-3-11/h1,4-8,11H,2-3,9H2,(H,24,25)(H,26,27).
What are the key properties of 5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid?
5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid has a molecular weight of 458.23 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid is sourced from PubChem (CID 67175276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).