acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane

C28H46F3NO2 — CID 176922110

IUPACacetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane
SMILESC#C.CC/C=C(/C)N(C)c1ccc(OC(F)(F)F)cc1.CCC.CCCC(=O)CCC(C)CC
InChIInChI=1S/C13H16F3NO.C10H20O.C3H8.C2H2/c1-4-5-10(2)17(3)11-6-8-12(9-7-11)18-13(14,15)16;1-4-6-10(11)8-7-9(3)5-2;1-3-2;1-2/h5-9H,4H2,1-3H3;9H,4-8H2,1-3H3;3H2,1-2H3;1-2H/b10-5-;;;
InChIKeyWJHXHIUVCOUUGS-XCDUHFLKSA-N
MW485.68 g/mol
LogP9.18
Rot. Bonds10

About acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane

acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane (PubChem CID 176922110) has the molecular formula C28H46F3NO2 and a molecular weight of 485.68 g/mol. Its IUPAC name is acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane.

Molecular Properties

Compound Nameacetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane
PubChem CID176922110
Molecular FormulaC28H46F3NO2
Molecular Weight485.68 g/mol
Exact Mass485.35
IUPAC Nameacetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane
SMILESC#C.CC/C=C(/C)N(C)c1ccc(OC(F)(F)F)cc1.CCC.CCCC(=O)CCC(C)CC
InChIInChI=1S/C13H16F3NO.C10H20O.C3H8.C2H2/c1-4-5-10(2)17(3)11-6-8-12(9-7-11)18-13(14,15)16;1-4-6-10(11)8-7-9(3)5-2;1-3-2;1-2/h5-9H,4H2,1-3H3;9H,4-8H2,1-3H3;3H2,1-2H3;1-2H/b10-5-;;;
InChIKeyWJHXHIUVCOUUGS-XCDUHFLKSA-N
XLogP9.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-4-N-methyl-4-N-[4-(trifluoromethoxy)phenyl]penta-1,3-diene-2,4-diamine;propane
CID 176922237
N-[(2Z,4E)-4,5-dimethylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane;2-(3-methylpentyl)-2-propyl-1,3-dioxolane
CID 176922107
N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline;ethane
CID 176921158
N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]-N-methyl-4-(trifluoromethoxy)aniline
CID 145347468
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 91327387
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
3-[ethenylsulfonyl(methyl)amino]-N-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 170102245
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 55314177
N-[(2Z,4Z)-4-bromo-5-methylhepta-2,4-dien-2-yl]-4-(1,1-difluoroethoxy)-N-methylaniline
CID 176922160
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
CID 105090002
2-methyl-1-pent-1-en-2-yl-1-[4-(trifluoromethoxy)phenyl]hydrazine
CID 176921449
ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 26985150

Frequently Asked Questions

What is the IUPAC name of acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane?
The IUPAC name of acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane (CID 176922110) is acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane.
What is the SMILES notation for acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane?
The canonical SMILES for acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane is C#C.CC/C=C(/C)N(C)c1ccc(OC(F)(F)F)cc1.CCC.CCCC(=O)CCC(C)CC.
What is the InChIKey of acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane?
The InChIKey is WJHXHIUVCOUUGS-XCDUHFLKSA-N. The full InChI is InChI=1S/C13H16F3NO.C10H20O.C3H8.C2H2/c1-4-5-10(2)17(3)11-6-8-12(9-7-11)18-13(14,15)16;1-4-6-10(11)8-7-9(3)5-2;1-3-2;1-2/h5-9H,4H2,1-3H3;9H,4-8H2,1-3H3;3H2,1-2H3;1-2H/b10-5-;;;.
What are the key properties of acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane?
acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane has a molecular weight of 485.68 g/mol, XLogP of 9.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;7-methylnonan-4-one;N-methyl-N-[(Z)-pent-2-en-2-yl]-4-(trifluoromethoxy)aniline;propane is sourced from PubChem (CID 176922110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).