oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane

C17H22F3NO5 — CID 2944187

IUPACoxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane
SMILESFC(F)(F)c1cccc(OCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H20F3NO.C2H2O4/c16-15(17,18)13-6-5-7-14(12-13)20-11-10-19-8-3-1-2-4-9-19;3-1(4)2(5)6/h5-7,12H,1-4,8-11H2;(H,3,4)(H,5,6)
InChIKeyVRPBQLKHRIMYIQ-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.12
Rot. Bonds4

About oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane

oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane (PubChem CID 2944187) has the molecular formula C17H22F3NO5 and a molecular weight of 377.36 g/mol. Its IUPAC name is oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane.

Molecular Properties

Compound Nameoxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane
PubChem CID2944187
Molecular FormulaC17H22F3NO5
Molecular Weight377.36 g/mol
Exact Mass377.15
IUPAC Nameoxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane
SMILESFC(F)(F)c1cccc(OCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H20F3NO.C2H2O4/c16-15(17,18)13-6-5-7-14(12-13)20-11-10-19-8-3-1-2-4-9-19;3-1(4)2(5)6/h5-7,12H,1-4,8-11H2;(H,3,4)(H,5,6)
InChIKeyVRPBQLKHRIMYIQ-UHFFFAOYSA-N
XLogP3.12
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
(3S)-3-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine
CID 887526
4-benzyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine
CID 23294464
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane
CID 155512264
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde
CID 2949977
1-[4-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693
N-[2-(2-piperidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 134110162
oxalic acid;1-(2-phenylethyl)-4-(2-piperidin-1-ylethoxy)-4-[3-(trifluoromethyl)phenyl]piperidine
CID 157050111
(Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20986724

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane?
The IUPAC name of oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane (CID 2944187) is oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane.
What is the SMILES notation for oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane?
The canonical SMILES for oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane is FC(F)(F)c1cccc(OCCN2CCCCCC2)c1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane?
The InChIKey is VRPBQLKHRIMYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO.C2H2O4/c16-15(17,18)13-6-5-7-14(12-13)20-11-10-19-8-3-1-2-4-9-19;3-1(4)2(5)6/h5-7,12H,1-4,8-11H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane?
oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane has a molecular weight of 377.36 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane is sourced from PubChem (CID 2944187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).