[3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate

C16H15F3N2O2 — CID 75496743

IUPAC[3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCN(C)c1cccc(COC(=O)c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C16H15F3N2O2/c1-21(2)12-6-3-5-11(9-12)10-23-15(22)13-7-4-8-20-14(13)16(17,18)19/h3-9H,10H2,1-2H3
InChIKeyCMDGVJBBQISTKC-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.52
Rot. Bonds4

About [3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate

[3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 75496743) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID75496743
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name[3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCN(C)c1cccc(COC(=O)c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C16H15F3N2O2/c1-21(2)12-6-3-5-11(9-12)10-23-15(22)13-7-4-8-20-14(13)16(17,18)19/h3-9H,10H2,1-2H3
InChIKeyCMDGVJBBQISTKC-UHFFFAOYSA-N
XLogP3.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate
CID 86806491
[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3545378
benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate
CID 134420146
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
[3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510899
[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3382488
2-(trifluoromethyl)pyridine-3-carboxamide
CID 6425058
2-(trifluoromethyl)pyridine-3-carbohydrazide
CID 67037194
[4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate
CID 5092706
N,N-dimethyl-3-[(2-methylpropan-2-yl)oxymethyl]aniline
CID 130328244
[3-(dimethylamino)phenyl]methyl 2-(1,2,4-triazol-1-yl)pyridine-4-carboxylate
CID 154749121
benzyl 2-(dimethylamino)benzoate
CID 58143131

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of [3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate (CID 75496743) is [3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for [3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for [3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate is CN(C)c1cccc(COC(=O)c2cccnc2C(F)(F)F)c1.
What is the InChIKey of [3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is CMDGVJBBQISTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-21(2)12-6-3-5-11(9-12)10-23-15(22)13-7-4-8-20-14(13)16(17,18)19/h3-9H,10H2,1-2H3.
What are the key properties of [3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate?
[3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 324.30 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 75496743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).