N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

C17H20F3NO3 — CID 124877875

IUPACN-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N[C@@H]1CC[C@H]2OCCO[C@H]2C1
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)12-3-1-11(2-4-12)9-16(22)21-13-5-6-14-15(10-13)24-8-7-23-14/h1-4,13-15H,5-10H2,(H,21,22)/t13-,14-,15+/m1/s1
InChIKeyVOSLKKJKYSMCHV-KFWWJZLASA-N
MW343.35 g/mol
LogP2.70
Rot. Bonds3

About N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 124877875) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID124877875
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC NameN-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N[C@@H]1CC[C@H]2OCCO[C@H]2C1
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)12-3-1-11(2-4-12)9-16(22)21-13-5-6-14-15(10-13)24-8-7-23-14/h1-4,13-15H,5-10H2,(H,21,22)/t13-,14-,15+/m1/s1
InChIKeyVOSLKKJKYSMCHV-KFWWJZLASA-N
XLogP2.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 124877875) is N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(C(F)(F)F)cc1)N[C@@H]1CC[C@H]2OCCO[C@H]2C1.
What is the InChIKey of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VOSLKKJKYSMCHV-KFWWJZLASA-N. The full InChI is InChI=1S/C17H20F3NO3/c18-17(19,20)12-3-1-11(2-4-12)9-16(22)21-13-5-6-14-15(10-13)24-8-7-23-14/h1-4,13-15H,5-10H2,(H,21,22)/t13-,14-,15+/m1/s1.
What are the key properties of N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 343.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6R,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 124877875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).