4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid

C9H6ClF3O3 — CID 61379733

IUPAC4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OCC(F)(F)F
InChIInChI=1S/C9H6ClF3O3/c10-5-1-2-6(8(14)15)7(3-5)16-4-9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKeyMCGPKFPPNZRBNI-UHFFFAOYSA-N
MW254.59 g/mol
LogP2.98
Rot. Bonds3

About 4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid

4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid (PubChem CID 61379733) has the molecular formula C9H6ClF3O3 and a molecular weight of 254.59 g/mol. Its IUPAC name is 4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
PubChem CID61379733
Molecular FormulaC9H6ClF3O3
Molecular Weight254.59 g/mol
Exact Mass254.00
IUPAC Name4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OCC(F)(F)F
InChIInChI=1S/C9H6ClF3O3/c10-5-1-2-6(8(14)15)7(3-5)16-4-9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKeyMCGPKFPPNZRBNI-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186
4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid
CID 79679785
4-chloro-2-(2,2-difluoroethoxy)benzoic acid
CID 61379224
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarboximidamide
CID 63093707
4-chloro-2-(6-hydroxyhexoxy)benzoic acid
CID 104651474
4-chloro-2-(2-methylidenebutoxy)benzoic acid
CID 66046369
[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methanol
CID 86725584
4-chloro-2-(3-chloroprop-2-enoxy)benzoic acid
CID 60676432
4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid
CID 82842018
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
4-chloro-2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 61396049

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid?
The IUPAC name of 4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid (CID 61379733) is 4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid.
What is the SMILES notation for 4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid?
The canonical SMILES for 4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid is O=C(O)c1ccc(Cl)cc1OCC(F)(F)F.
What is the InChIKey of 4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid?
The InChIKey is MCGPKFPPNZRBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O3/c10-5-1-2-6(8(14)15)7(3-5)16-4-9(11,12)13/h1-3H,4H2,(H,14,15).
What are the key properties of 4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid?
4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid has a molecular weight of 254.59 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid is sourced from PubChem (CID 61379733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).