N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide

C15H18F3NO4 — CID 94561634

IUPACN-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESO=C(NC[C@H]1COCCO1)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO4/c16-15(17,18)10-22-8-11-1-3-12(4-2-11)14(20)19-7-13-9-21-5-6-23-13/h1-4,13H,5-10H2,(H,19,20)/t13-/m0/s1
InChIKeyLNECZIWXERUAEP-ZDUSSCGKSA-N
MW333.31 g/mol
LogP1.91
Rot. Bonds6

About N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide

N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide (PubChem CID 94561634) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide.

Molecular Properties

Compound NameN-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
PubChem CID94561634
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC NameN-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESO=C(NC[C@H]1COCCO1)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO4/c16-15(17,18)10-22-8-11-1-3-12(4-2-11)14(20)19-7-13-9-21-5-6-23-13/h1-4,13H,5-10H2,(H,19,20)/t13-/m0/s1
InChIKeyLNECZIWXERUAEP-ZDUSSCGKSA-N
XLogP1.91
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(1,4-dioxan-2-ylmethyl)benzamide;hydrochloride
CID 119295756
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
N-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 39429392
6-chloro-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 54908916
N-(1,4-dioxan-2-ylmethyl)-3-(trifluoromethyl)pyridine-2-carboxamide
CID 146125094
N-(1,4-dioxan-2-ylmethyl)-3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139464900
N-(1,4-dioxan-2-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614671
3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908965
N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide
CID 107023717
N-[3-(oxolan-2-ylmethoxy)phenyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 46803189
N-(1,4-dioxan-2-ylmethyl)-2-(4-fluorobenzoyl)benzamide
CID 71938613

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide?
The IUPAC name of N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide (CID 94561634) is N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide.
What is the SMILES notation for N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide?
The canonical SMILES for N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide is O=C(NC[C@H]1COCCO1)c1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide?
The InChIKey is LNECZIWXERUAEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18F3NO4/c16-15(17,18)10-22-8-11-1-3-12(4-2-11)14(20)19-7-13-9-21-5-6-23-13/h1-4,13H,5-10H2,(H,19,20)/t13-/m0/s1.
What are the key properties of N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide?
N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide has a molecular weight of 333.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide is sourced from PubChem (CID 94561634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).