ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone

C36H54F5NO3 — CID 144747354

IUPACethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone
SMILESC=c1ccc(C(=O)NCCOCCF)c(C)/c1=C/CCC(CCC)CCC.CC.CC(=O)c1ccc(C(F)(F)F)cc1.CCF
InChIInChI=1S/C23H36FNO2.C9H7F3O.C2H5F.C2H6/c1-5-8-20(9-6-2)10-7-11-21-18(3)12-13-22(19(21)4)23(26)25-15-17-27-16-14-24;1-6(13)7-2-4-8(5-3-7)9(10,11)12;1-2-3;1-2/h11-13,20H,3,5-10,14-17H2,1-2,4H3,(H,25,26);2-5H,1H3;2H2,1H3;1-2H3/b21-11+;;;
InChIKeyQCIYTVRGHULSNT-GSACXHJBSA-N
MW643.82 g/mol
LogP8.81
Rot. Bonds14

About ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone

ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 144747354) has the molecular formula C36H54F5NO3 and a molecular weight of 643.82 g/mol. Its IUPAC name is ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Nameethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID144747354
Molecular FormulaC36H54F5NO3
Molecular Weight643.82 g/mol
Exact Mass643.40
IUPAC Nameethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone
SMILESC=c1ccc(C(=O)NCCOCCF)c(C)/c1=C/CCC(CCC)CCC.CC.CC(=O)c1ccc(C(F)(F)F)cc1.CCF
InChIInChI=1S/C23H36FNO2.C9H7F3O.C2H5F.C2H6/c1-5-8-20(9-6-2)10-7-11-21-18(3)12-13-22(19(21)4)23(26)25-15-17-27-16-14-24;1-6(13)7-2-4-8(5-3-7)9(10,11)12;1-2-3;1-2/h11-13,20H,3,5-10,14-17H2,1-2,4H3,(H,25,26);2-5H,1H3;2H2,1H3;1-2H3/b21-11+;;;
InChIKeyQCIYTVRGHULSNT-GSACXHJBSA-N
XLogP8.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

ethane;(3E)-N-(2-ethoxyethyl)-3-[8-[4-(4-fluorophenoxy)phenyl]-8-oxo-4-propyloctylidene]-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747310
(3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747496
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N-[2-(2-acetyl-5-methoxyphenoxy)ethyl]-4-(trifluoromethyl)benzamide
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N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
CID 71581997
ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate
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2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
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N-[2-(diethylamino)ethyl]-4-(trifluoromethyl)benzamide
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N-[2-(2-bromoethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 114309403
N-[2-(N,4-diacetylanilino)ethyl]-4-(trifluoromethyl)benzamide
CID 113061679
4-(2-but-3-enoxyethylcarbamoyl)-3-fluorobenzoic acid
CID 120695948

Frequently Asked Questions

What is the IUPAC name of ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone (CID 144747354) is ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone is C=c1ccc(C(=O)NCCOCCF)c(C)/c1=C/CCC(CCC)CCC.CC.CC(=O)c1ccc(C(F)(F)F)cc1.CCF.
What is the InChIKey of ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is QCIYTVRGHULSNT-GSACXHJBSA-N. The full InChI is InChI=1S/C23H36FNO2.C9H7F3O.C2H5F.C2H6/c1-5-8-20(9-6-2)10-7-11-21-18(3)12-13-22(19(21)4)23(26)25-15-17-27-16-14-24;1-6(13)7-2-4-8(5-3-7)9(10,11)12;1-2-3;1-2/h11-13,20H,3,5-10,14-17H2,1-2,4H3,(H,25,26);2-5H,1H3;2H2,1H3;1-2H3/b21-11+;;;.
What are the key properties of ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone?
ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 643.82 g/mol, XLogP of 8.81, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;fluoroethane;(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide;1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 144747354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).