3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid

C15H9F5O4 — CID 160578219

IUPAC3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(F)cc(C(F)(F)F)c1.O=C(O)c1cccc(F)c1
InChIInChI=1S/C8H4F4O2.C7H5FO2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12;8-6-3-1-2-5(4-6)7(9)10/h1-3H,(H,13,14);1-4H,(H,9,10)
InChIKeyRBKVPNRYEIEFOH-UHFFFAOYSA-N
MW348.22 g/mol
LogP4.07
Rot. Bonds2

About 3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid

3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid (PubChem CID 160578219) has the molecular formula C15H9F5O4 and a molecular weight of 348.22 g/mol. Its IUPAC name is 3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid
PubChem CID160578219
Molecular FormulaC15H9F5O4
Molecular Weight348.22 g/mol
Exact Mass348.04
IUPAC Name3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(F)cc(C(F)(F)F)c1.O=C(O)c1cccc(F)c1
InChIInChI=1S/C8H4F4O2.C7H5FO2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12;8-6-3-1-2-5(4-6)7(9)10/h1-3H,(H,13,14);1-4H,(H,9,10)
InChIKeyRBKVPNRYEIEFOH-UHFFFAOYSA-N
XLogP4.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
[3-fluoro-5-(trifluoromethyl)phenyl]-pyridin-3-ylmethanone
CID 134621945
(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 146008765
CID 175726263
CID 175726263
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
3,3-difluoro-3-(3-fluorophenyl)propanoic acid
CID 84672023
2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 130132466
2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 146008732
ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid
CID 87347628
N-[3-(carbamoylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822202
1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylmethoxyethanone
CID 146008767
3-fluoro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]benzamide
CID 1207911

Frequently Asked Questions

What is the IUPAC name of 3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid (CID 160578219) is 3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(F)cc(C(F)(F)F)c1.O=C(O)c1cccc(F)c1.
What is the InChIKey of 3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid?
The InChIKey is RBKVPNRYEIEFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F4O2.C7H5FO2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12;8-6-3-1-2-5(4-6)7(9)10/h1-3H,(H,13,14);1-4H,(H,9,10).
What are the key properties of 3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid?
3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid has a molecular weight of 348.22 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 160578219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).