3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid

C17H12F6O2 — CID 132543215

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H12F6O2/c18-16(19,20)12-6-11(7-13(8-12)17(21,22)23)14(9-15(24)25)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,24,25)
InChIKeyBXGNKIJRCVBIJG-UHFFFAOYSA-N
MW362.27 g/mol
LogP5.33
Rot. Bonds4

About 3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid

3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid (PubChem CID 132543215) has the molecular formula C17H12F6O2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid
PubChem CID132543215
Molecular FormulaC17H12F6O2
Molecular Weight362.27 g/mol
Exact Mass362.07
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H12F6O2/c18-16(19,20)12-6-11(7-13(8-12)17(21,22)23)14(9-15(24)25)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,24,25)
InChIKeyBXGNKIJRCVBIJG-UHFFFAOYSA-N
XLogP5.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.27
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,3-diphenylpropanamide
CID 166322824
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 64527201
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
CID 166063960
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
4-[3-amino-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878329
3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221372
3-[3,5-bis(trifluoromethyl)phenoxy]-2-phenylpropanamide
CID 87779433
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059
(3R)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 124514915
2-(benzylamino)-2-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 113268835

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid (CID 132543215) is 3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid?
The InChIKey is BXGNKIJRCVBIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O2/c18-16(19,20)12-6-11(7-13(8-12)17(21,22)23)14(9-15(24)25)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,24,25).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid?
3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid has a molecular weight of 362.27 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 132543215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).