chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid

C14H10ClF4NO2 — CID 159313551

IUPACchloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
SMILESCCl.O=C(O)c1ccnc(-c2ccc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C13H7F4NO2.CH3Cl/c14-10-6-8(13(15,16)17)1-2-9(10)11-5-7(12(19)20)3-4-18-11;1-2/h1-6H,(H,19,20);1H3
InChIKeyLCVRKVGXTVABGE-UHFFFAOYSA-N
MW335.68 g/mol
LogP4.46
Rot. Bonds2

About chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid

chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid (PubChem CID 159313551) has the molecular formula C14H10ClF4NO2 and a molecular weight of 335.68 g/mol. Its IUPAC name is chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Namechloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
PubChem CID159313551
Molecular FormulaC14H10ClF4NO2
Molecular Weight335.68 g/mol
Exact Mass335.03
IUPAC Namechloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
SMILESCCl.O=C(O)c1ccnc(-c2ccc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C13H7F4NO2.CH3Cl/c14-10-6-8(13(15,16)17)1-2-9(10)11-5-7(12(19)20)3-4-18-11;1-2/h1-6H,(H,19,20);1H3
InChIKeyLCVRKVGXTVABGE-UHFFFAOYSA-N
XLogP4.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.68
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylic acid
CID 123962204
3-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115003437
nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 175527082
2-[2-bromo-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 142685767
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105
2-[4-(trifluoromethyl)phenyl]sulfanylpyridine-4-carboxylic acid
CID 62648248
3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 91177416
2-(2-fluorophenyl)-4-(trifluoromethyl)pyridine
CID 175224381
2-[2-(2-fluorophenyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 56873737
2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylic acid
CID 140555411
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
2-[2-(trifluoromethoxy)phenyl]pyridine-4-carboxylic acid
CID 50999403

Frequently Asked Questions

What is the IUPAC name of chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid?
The IUPAC name of chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid (CID 159313551) is chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid is CCl.O=C(O)c1ccnc(-c2ccc(C(F)(F)F)cc2F)c1.
What is the InChIKey of chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid?
The InChIKey is LCVRKVGXTVABGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4NO2.CH3Cl/c14-10-6-8(13(15,16)17)1-2-9(10)11-5-7(12(19)20)3-4-18-11;1-2/h1-6H,(H,19,20);1H3.
What are the key properties of chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid?
chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid has a molecular weight of 335.68 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159313551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).