2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid

C19H15F4NO4 — CID 67175135

IUPAC2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2F)c1NC(=O)C1CC1
InChIInChI=1S/C19H15F4NO4/c20-14-8-12(19(21,22)23)6-7-15(14)28-9-11-2-1-3-13(18(26)27)16(11)24-17(25)10-4-5-10/h1-3,6-8,10H,4-5,9H2,(H,24,25)(H,26,27)
InChIKeyYTVZKRDPTYOKBI-UHFFFAOYSA-N
MW397.32 g/mol
LogP4.47
Rot. Bonds6

About 2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid

2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 67175135) has the molecular formula C19H15F4NO4 and a molecular weight of 397.32 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID67175135
Molecular FormulaC19H15F4NO4
Molecular Weight397.32 g/mol
Exact Mass397.09
IUPAC Name2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2F)c1NC(=O)C1CC1
InChIInChI=1S/C19H15F4NO4/c20-14-8-12(19(21,22)23)6-7-15(14)28-9-11-2-1-3-13(18(26)27)16(11)24-17(25)10-4-5-10/h1-3,6-8,10H,4-5,9H2,(H,24,25)(H,26,27)
InChIKeyYTVZKRDPTYOKBI-UHFFFAOYSA-N
XLogP4.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 67175276
5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24992128
2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]pyridine-4-carboxamide;N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 155408184
2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid
CID 90691439
2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]pyrimidine-4-carboxamide
CID 137368052
N-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropanecarboxamide
CID 86997534
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
4-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672202
N-(2,6-difluorophenyl)cyclopropanecarboxamide
CID 60631276
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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 67175135) is 2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2F)c1NC(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is YTVZKRDPTYOKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4NO4/c20-14-8-12(19(21,22)23)6-7-15(14)28-9-11-2-1-3-13(18(26)27)16(11)24-17(25)10-4-5-10/h1-3,6-8,10H,4-5,9H2,(H,24,25)(H,26,27).
What are the key properties of 2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 397.32 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 67175135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).