(4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine

C22H30F3NO — CID 142961733

IUPAC(4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine
SMILESC=C/C=C\C(C)=C(/C)C(CCN(C)C)OC1=CC=C(CC(F)(F)F)CC=C1
InChIInChI=1S/C22H30F3NO/c1-6-7-9-17(2)18(3)21(14-15-26(4)5)27-20-11-8-10-19(12-13-20)16-22(23,24)25/h6-9,11-13,21H,1,10,14-16H2,2-5H3/b9-7-,18-17+
InChIKeyDNFAOJNEZBAPSS-PGUUPPRWSA-N
MW381.48 g/mol
LogP6.12
Rot. Bonds9

About (4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine

(4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine (PubChem CID 142961733) has the molecular formula C22H30F3NO and a molecular weight of 381.48 g/mol. Its IUPAC name is (4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine.

Molecular Properties

Compound Name(4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine
PubChem CID142961733
Molecular FormulaC22H30F3NO
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name(4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine
SMILESC=C/C=C\C(C)=C(/C)C(CCN(C)C)OC1=CC=C(CC(F)(F)F)CC=C1
InChIInChI=1S/C22H30F3NO/c1-6-7-9-17(2)18(3)21(14-15-26(4)5)27-20-11-8-10-19(12-13-20)16-22(23,24)25/h6-9,11-13,21H,1,10,14-16H2,2-5H3/b9-7-,18-17+
InChIKeyDNFAOJNEZBAPSS-PGUUPPRWSA-N
XLogP6.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine with MolForge

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Related Compounds

1-methyl-4-[(3Z)-5-(trifluoromethoxymethyl)hexa-1,3,5-trien-2-yl]oxypiperidine
CID 142009799
N-ethyl-3-(5-fluoro-2-methylcyclohepta-1,6-dien-1-yl)oxy-N-methylpropan-1-amine
CID 143263466
ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine
CID 143394648
3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine
CID 146247094
(3Z,4E)-3-ethylidene-6-methoxy-N,N-dimethyl-4-(trifluoromethyl)hepta-4,6-dien-1-amine
CID 166842181
Ethane;1-methyl-4-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxypiperidine
CID 168168416
1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine
CID 143394649
1-Butyl-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)oxypiperidine
CID 143502498
1-Ethyl-4-(5-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidine
CID 143502855
(4E)-4-ethylidene-1-[[(3E,8Z)-7-(trifluoromethoxy)deca-1,3,5,8-tetraen-2-yl]oxymethyl]azepane
CID 143563977
1-Methyl-4-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxypiperidine
CID 168168417
N,N-dimethyl-3-(5-methyl-2-pent-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)oxypropan-1-amine
CID 169559184

Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine?
The IUPAC name of (4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine (CID 142961733) is (4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine.
What is the SMILES notation for (4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine?
The canonical SMILES for (4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine is C=C/C=C\C(C)=C(/C)C(CCN(C)C)OC1=CC=C(CC(F)(F)F)CC=C1.
What is the InChIKey of (4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine?
The InChIKey is DNFAOJNEZBAPSS-PGUUPPRWSA-N. The full InChI is InChI=1S/C22H30F3NO/c1-6-7-9-17(2)18(3)21(14-15-26(4)5)27-20-11-8-10-19(12-13-20)16-22(23,24)25/h6-9,11-13,21H,1,10,14-16H2,2-5H3/b9-7-,18-17+.
What are the key properties of (4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine?
(4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine has a molecular weight of 381.48 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine is sourced from PubChem (CID 142961733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).