3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid

C10H8F4O3 — CID 66276514

IUPAC3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
SMILESCC(Oc1c(F)cccc1C(=O)O)C(F)(F)F
InChIInChI=1S/C10H8F4O3/c1-5(10(12,13)14)17-8-6(9(15)16)3-2-4-7(8)11/h2-5H,1H3,(H,15,16)
InChIKeyCWZMSIAKSYCTEP-UHFFFAOYSA-N
MW252.16 g/mol
LogP2.85
Rot. Bonds3

About 3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid

3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid (PubChem CID 66276514) has the molecular formula C10H8F4O3 and a molecular weight of 252.16 g/mol. Its IUPAC name is 3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
PubChem CID66276514
Molecular FormulaC10H8F4O3
Molecular Weight252.16 g/mol
Exact Mass252.04
IUPAC Name3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
SMILESCC(Oc1c(F)cccc1C(=O)O)C(F)(F)F
InChIInChI=1S/C10H8F4O3/c1-5(10(12,13)14)17-8-6(9(15)16)3-2-4-7(8)11/h2-5H,1H3,(H,15,16)
InChIKeyCWZMSIAKSYCTEP-UHFFFAOYSA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 156722435
3-fluoro-N-methyl-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 156722490
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193
3-fluoro-2-(1-phenylethoxy)benzoic acid
CID 55101618
3-fluoro-2-pentan-2-yloxybenzoic acid
CID 102980945
2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 69287496
2-(1-ethoxypropan-2-yloxy)-3-fluorobenzoic acid
CID 103487194
2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid
CID 115956001
2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid
CID 112612134
2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxylic acid
CID 66275211
2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid
CID 112612114
3-fluoro-2-(2-propan-2-ylphenoxy)benzoic acid
CID 62650459

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The IUPAC name of 3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid (CID 66276514) is 3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The canonical SMILES for 3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid is CC(Oc1c(F)cccc1C(=O)O)C(F)(F)F.
What is the InChIKey of 3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The InChIKey is CWZMSIAKSYCTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O3/c1-5(10(12,13)14)17-8-6(9(15)16)3-2-4-7(8)11/h2-5H,1H3,(H,15,16).
What are the key properties of 3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid has a molecular weight of 252.16 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid is sourced from PubChem (CID 66276514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).