2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid

C14H14ClF3O5 — CID 170733210

IUPAC2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid
SMILESCC(C)(C)OC(=O)Cc1c(OC(F)(F)F)ccc(C(=O)O)c1Cl
InChIInChI=1S/C14H14ClF3O5/c1-13(2,3)23-10(19)6-8-9(22-14(16,17)18)5-4-7(11(8)15)12(20)21/h4-5H,6H2,1-3H3,(H,20,21)
InChIKeyMUFFHWVVRVBTCF-UHFFFAOYSA-N
MW354.71 g/mol
LogP3.82
Rot. Bonds4

About 2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid

2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid (PubChem CID 170733210) has the molecular formula C14H14ClF3O5 and a molecular weight of 354.71 g/mol. Its IUPAC name is 2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid
PubChem CID170733210
Molecular FormulaC14H14ClF3O5
Molecular Weight354.71 g/mol
Exact Mass354.05
IUPAC Name2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid
SMILESCC(C)(C)OC(=O)Cc1c(OC(F)(F)F)ccc(C(=O)O)c1Cl
InChIInChI=1S/C14H14ClF3O5/c1-13(2,3)23-10(19)6-8-9(22-14(16,17)18)5-4-7(11(8)15)12(20)21/h4-5H,6H2,1-3H3,(H,20,21)
InChIKeyMUFFHWVVRVBTCF-UHFFFAOYSA-N
XLogP3.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.71
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134653312
1-[2-chloro-3-methyl-4-(trifluoromethoxy)phenyl]ethanone
CID 171001667
tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate
CID 167735414
4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 159878985
2-chloro-3-(1,3-oxazol-2-yl)-4-(trifluoromethoxy)benzoic acid
CID 177043637
ethyl 2-[2-chloro-6-(trifluoromethoxy)phenyl]acetate
CID 134632056
2-chloro-3-ethyl-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 87393428
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile
CID 171004647
tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate
CID 67074007
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246
5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid
CID 170909659

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid (CID 170733210) is 2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid is CC(C)(C)OC(=O)Cc1c(OC(F)(F)F)ccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid?
The InChIKey is MUFFHWVVRVBTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3O5/c1-13(2,3)23-10(19)6-8-9(22-14(16,17)18)5-4-7(11(8)15)12(20)21/h4-5H,6H2,1-3H3,(H,20,21).
What are the key properties of 2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid?
2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid has a molecular weight of 354.71 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 170733210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).