[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate

C17H16F3NO2 — CID 166444767

IUPAC[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate
SMILESCC[C@H](OC(=O)c1ccc(C)cc1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO2/c1-3-14(13-8-9-21-15(10-13)17(18,19)20)23-16(22)12-6-4-11(2)5-7-12/h4-10,14H,3H2,1-2H3/t14-/m0/s1
InChIKeyYRDQLGMMKVJZNM-AWEZNQCLSA-N
MW323.31 g/mol
LogP4.72
Rot. Bonds4

About [(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate

[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate (PubChem CID 166444767) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is [(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate
PubChem CID166444767
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate
SMILESCC[C@H](OC(=O)c1ccc(C)cc1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO2/c1-3-14(13-8-9-21-15(10-13)17(18,19)20)23-16(22)12-6-4-11(2)5-7-12/h4-10,14H,3H2,1-2H3/t14-/m0/s1
InChIKeyYRDQLGMMKVJZNM-AWEZNQCLSA-N
XLogP4.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate
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1-(4-Methoxycarbonyl-benzyl)-pyridinium
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[1-Oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] pyridine-2-carboxylate
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N-3-pyridinyl-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 893036
4-(5-Ethylpyridin-2-yl)benzoic acid
CID 647467
4-(5-Propylpyridin-2-yl)benzoic acid
CID 766037
4-(5-Pentylpyridin-2-yl)benzoic acid
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4-Ethoxycarbonyl-1-[2-(4-fluoro-phenyl)-2-oxo-ethyl]-pyridinium
CID 12005536

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate?
The IUPAC name of [(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate (CID 166444767) is [(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate.
What is the SMILES notation for [(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate?
The canonical SMILES for [(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate is CC[C@H](OC(=O)c1ccc(C)cc1)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of [(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate?
The InChIKey is YRDQLGMMKVJZNM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-3-14(13-8-9-21-15(10-13)17(18,19)20)23-16(22)12-6-4-11(2)5-7-12/h4-10,14H,3H2,1-2H3/t14-/m0/s1.
What are the key properties of [(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate?
[(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate has a molecular weight of 323.31 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-(trifluoromethyl)-4-pyridinyl]propyl] 4-methylbenzoate is sourced from PubChem (CID 166444767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).