3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid

C20H13F4NO3 — CID 147835566

IUPAC3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Cc1ccc(-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C20H13F4NO3/c21-18-10-13(12-2-1-3-16(9-12)28-20(22,23)24)4-5-14(18)8-15-11-25-7-6-17(15)19(26)27/h1-7,9-11H,8H2,(H,26,27)
InChIKeyWHAPSFMQITXYOC-UHFFFAOYSA-N
MW391.32 g/mol
LogP5.08
Rot. Bonds5

About 3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid

3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid (PubChem CID 147835566) has the molecular formula C20H13F4NO3 and a molecular weight of 391.32 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid
PubChem CID147835566
Molecular FormulaC20H13F4NO3
Molecular Weight391.32 g/mol
Exact Mass391.08
IUPAC Name3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Cc1ccc(-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C20H13F4NO3/c21-18-10-13(12-2-1-3-16(9-12)28-20(22,23)24)4-5-14(18)8-15-11-25-7-6-17(15)19(26)27/h1-7,9-11H,8H2,(H,26,27)
InChIKeyWHAPSFMQITXYOC-UHFFFAOYSA-N
XLogP5.08
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.32
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(chloromethyl)-2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118811245
2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 58075174
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067
3-fluoro-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 134631215
4-[3-(trifluoromethoxy)phenyl]pyridine
CID 46317167
3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53211302
4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 172914115
3,5-bis[3-(trifluoromethoxy)phenyl]pyridine
CID 134623402
2-[5-fluoro-2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetic acid
CID 133089299
2-fluoro-6-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53228236
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
1-bromo-2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 155293542

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid (CID 147835566) is 3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1Cc1ccc(-c2cccc(OC(F)(F)F)c2)cc1F.
What is the InChIKey of 3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid?
The InChIKey is WHAPSFMQITXYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4NO3/c21-18-10-13(12-2-1-3-16(9-12)28-20(22,23)24)4-5-14(18)8-15-11-25-7-6-17(15)19(26)27/h1-7,9-11H,8H2,(H,26,27).
What are the key properties of 3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid?
3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid has a molecular weight of 391.32 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 147835566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).