6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid

C14H8ClF4NO3 — CID 155153836

IUPAC6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1nc(COc2ccc(C(F)(F)F)c(Cl)c2)ccc1F
InChIInChI=1S/C14H8ClF4NO3/c15-10-5-8(2-3-9(10)14(17,18)19)23-6-7-1-4-11(16)12(20-7)13(21)22/h1-5H,6H2,(H,21,22)
InChIKeyBYQOIHKKNOVWCT-UHFFFAOYSA-N
MW349.67 g/mol
LogP4.17
Rot. Bonds4

About 6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid

6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid (PubChem CID 155153836) has the molecular formula C14H8ClF4NO3 and a molecular weight of 349.67 g/mol. Its IUPAC name is 6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid
PubChem CID155153836
Molecular FormulaC14H8ClF4NO3
Molecular Weight349.67 g/mol
Exact Mass349.01
IUPAC Name6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1nc(COc2ccc(C(F)(F)F)c(Cl)c2)ccc1F
InChIInChI=1S/C14H8ClF4NO3/c15-10-5-8(2-3-9(10)14(17,18)19)23-6-7-1-4-11(16)12(20-7)13(21)22/h1-5H,6H2,(H,21,22)
InChIKeyBYQOIHKKNOVWCT-UHFFFAOYSA-N
XLogP4.17
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.67
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
CID 63879027
2-chloro-6-[(3-chloro-4-fluorophenoxy)methyl]pyridine
CID 79040362
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250325
3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67174941
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268
3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid
CID 53228147
5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid
CID 67175154
6-[(4-chlorophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903207
4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid
CID 63530976
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
CID 57367989

Frequently Asked Questions

What is the IUPAC name of 6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid?
The IUPAC name of 6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid (CID 155153836) is 6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid is O=C(O)c1nc(COc2ccc(C(F)(F)F)c(Cl)c2)ccc1F.
What is the InChIKey of 6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid?
The InChIKey is BYQOIHKKNOVWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF4NO3/c15-10-5-8(2-3-9(10)14(17,18)19)23-6-7-1-4-11(16)12(20-7)13(21)22/h1-5H,6H2,(H,21,22).
What are the key properties of 6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid?
6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid has a molecular weight of 349.67 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 155153836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).