4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid

C19H14F6O4 — CID 139971015

IUPAC4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
SMILESCC(C)(c1ccc(C(=O)O)cc1C(F)(F)F)c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C19H14F6O4/c1-17(2,11-5-3-9(15(26)27)7-13(11)18(20,21)22)12-6-4-10(16(28)29)8-14(12)19(23,24)25/h3-8H,1-2H3,(H,26,27)(H,28,29)
InChIKeyRSHOWQYVYQPLII-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.45
Rot. Bonds4

About 4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid

4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid (PubChem CID 139971015) has the molecular formula C19H14F6O4 and a molecular weight of 420.31 g/mol. Its IUPAC name is 4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
PubChem CID139971015
Molecular FormulaC19H14F6O4
Molecular Weight420.31 g/mol
Exact Mass420.08
IUPAC Name4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
SMILESCC(C)(c1ccc(C(=O)O)cc1C(F)(F)F)c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C19H14F6O4/c1-17(2,11-5-3-9(15(26)27)7-13(11)18(20,21)22)12-6-4-10(16(28)29)8-14(12)19(23,24)25/h3-8H,1-2H3,(H,26,27)(H,28,29)
InChIKeyRSHOWQYVYQPLII-UHFFFAOYSA-N
XLogP5.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
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CID 91882481
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CID 174517162
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
3,4-bis(trifluoromethyl)benzamide;hydrochloride
CID 174566583
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
CID 117219352
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
4-[2-(4-carboxy-2-prop-2-enylphenyl)propan-2-yl]-3-prop-2-enylbenzoic acid
CID 139984782
4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid
CID 59002552
4-[bis(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzoic acid
CID 22590154
3-(2-hydroxypropan-2-yl)-4-methylbenzoic acid
CID 83384782

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid (CID 139971015) is 4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid is CC(C)(c1ccc(C(=O)O)cc1C(F)(F)F)c1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is RSHOWQYVYQPLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O4/c1-17(2,11-5-3-9(15(26)27)7-13(11)18(20,21)22)12-6-4-10(16(28)29)8-14(12)19(23,24)25/h3-8H,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid?
4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 420.31 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 139971015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).