acetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene

C26H42F3NO2 — CID 176922158

IUPACacetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene
SMILESC#C.CC.CC1CCNCC1.CCC/C=C(\COc1ccc(OC(F)(F)F)cc1)C(C)C
InChIInChI=1S/C16H21F3O2.C6H13N.C2H6.C2H2/c1-4-5-6-13(12(2)3)11-20-14-7-9-15(10-8-14)21-16(17,18)19;1-6-2-4-7-5-3-6;2*1-2/h6-10,12H,4-5,11H2,1-3H3;6-7H,2-5H2,1H3;1-2H3;1-2H/b13-6+;;;
InChIKeyMXMUVWVDACYTNA-AXBSKEMNSA-N
MW457.62 g/mol
LogP7.63
Rot. Bonds7

About acetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene

acetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene (PubChem CID 176922158) has the molecular formula C26H42F3NO2 and a molecular weight of 457.62 g/mol. Its IUPAC name is acetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Nameacetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene
PubChem CID176922158
Molecular FormulaC26H42F3NO2
Molecular Weight457.62 g/mol
Exact Mass457.32
IUPAC Nameacetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene
SMILESC#C.CC.CC1CCNCC1.CCC/C=C(\COc1ccc(OC(F)(F)F)cc1)C(C)C
InChIInChI=1S/C16H21F3O2.C6H13N.C2H6.C2H2/c1-4-5-6-13(12(2)3)11-20-14-7-9-15(10-8-14)21-16(17,18)19;1-6-2-4-7-5-3-6;2*1-2/h6-10,12H,4-5,11H2,1-3H3;6-7H,2-5H2,1H3;1-2H3;1-2H/b13-6+;;;
InChIKeyMXMUVWVDACYTNA-AXBSKEMNSA-N
XLogP7.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-4-methyl-1-piperidin-4-ylpent-2-en-3-yl]-4-(trifluoromethoxy)aniline
CID 176921145
1-fluoro-4-[(E)-1-[4-(trifluoromethoxy)phenyl]pent-1-enyl]benzene
CID 158698119
N-ethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 123473878
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
CID 43607736
(4-methylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 104988082
piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 23081458
3-[[4-(trifluoromethoxy)phenoxy]methyl]pentan-3-ol
CID 115919540
1-cyclopentyl-4-[3-[4-(trifluoromethoxy)phenoxy]prop-1-en-2-yl]piperazine
CID 89134490
1-[1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]ethanol
CID 111510943
4-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 106778601
N-methyl-N-(piperidin-4-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methoxy]aniline
CID 141351591
3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidine
CID 71133733

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene?
The IUPAC name of acetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene (CID 176922158) is acetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for acetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene?
The canonical SMILES for acetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene is C#C.CC.CC1CCNCC1.CCC/C=C(\COc1ccc(OC(F)(F)F)cc1)C(C)C.
What is the InChIKey of acetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene?
The InChIKey is MXMUVWVDACYTNA-AXBSKEMNSA-N. The full InChI is InChI=1S/C16H21F3O2.C6H13N.C2H6.C2H2/c1-4-5-6-13(12(2)3)11-20-14-7-9-15(10-8-14)21-16(17,18)19;1-6-2-4-7-5-3-6;2*1-2/h6-10,12H,4-5,11H2,1-3H3;6-7H,2-5H2,1H3;1-2H3;1-2H/b13-6+;;;.
What are the key properties of acetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene?
acetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene has a molecular weight of 457.62 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;4-methylpiperidine;1-[(Z)-2-propan-2-ylhex-2-enoxy]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 176922158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).