(4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine

C29H45F2N — CID 174279458

IUPAC(4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine
SMILESC=CCCC(CC)[C@@](CCF)(CC(C)CC1=C=C(C(=C)F)C=CC=C1)N(CCC)CCC
InChIInChI=1S/C29H45F2N/c1-7-11-16-28(10-4)29(17-18-30,32(19-8-2)20-9-3)23-24(5)21-26-14-12-13-15-27(22-26)25(6)31/h7,12-15,24,28H,1,6,8-11,16-21,23H2,2-5H3/t24?,28?,29-/m1/s1
InChIKeyIUYXKEPMUAYFFF-DXIQOCIQSA-N
MW445.68 g/mol
LogP8.68
Rot. Bonds17

About (4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine

(4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine (PubChem CID 174279458) has the molecular formula C29H45F2N and a molecular weight of 445.68 g/mol. Its IUPAC name is (4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine.

Molecular Properties

Compound Name(4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine
PubChem CID174279458
Molecular FormulaC29H45F2N
Molecular Weight445.68 g/mol
Exact Mass445.35
IUPAC Name(4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine
SMILESC=CCCC(CC)[C@@](CCF)(CC(C)CC1=C=C(C(=C)F)C=CC=C1)N(CCC)CCC
InChIInChI=1S/C29H45F2N/c1-7-11-16-28(10-4)29(17-18-30,32(19-8-2)20-9-3)23-24(5)21-26-14-12-13-15-27(22-26)25(6)31/h7,12-15,24,28H,1,6,8-11,16-21,23H2,2-5H3/t24?,28?,29-/m1/s1
InChIKeyIUYXKEPMUAYFFF-DXIQOCIQSA-N
XLogP8.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.68
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylheptyl)-1,5-difluoro-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
CID 17948343
N-(7-cyclobutyl-3-ethenyl-1,1-difluoronona-4,6-dien-2-yl)-N,5-diethylcyclohept-3-en-1-amine
CID 91475343
N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine
CID 123490671
(3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine
CID 130243094
(6E,8E)-6-ethenyl-N,5-diethyl-9-fluoro-N-methyldeca-6,8-dien-1-amine
CID 134365586
N-ethyl-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 139670667
2-[(4Z)-6-fluoro-2-methyl-3-methylidenehepta-4,6-dienyl]-1-propan-2-ylpyrrolidine
CID 145351260
N-tert-butyl-3-(2,4-difluorocyclohepta-2,4,6-trien-1-yl)-N-methylbutan-1-amine
CID 142992977
N-ethyl-N-[2-[5-(2-fluoropropan-2-yl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]propan-1-amine
CID 143036997
(3S)-3-[(1R)-1-(6-fluorocyclohepta-1,3,6-trien-1-yl)pentyl]-1-prop-1-en-2-ylpiperidine
CID 143486913
1-Tert-butyl-3-(5,7-difluorocyclohepta-1,4,6-trien-1-yl)piperidine
CID 143505417
N-(cyclooctylmethyl)-N-(3-ethyloctyl)-3-(5-fluorocyclohepta-1,2,4,6-tetraen-1-yl)-4-methylcyclooctan-1-amine
CID 144359045

Frequently Asked Questions

What is the IUPAC name of (4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine?
The IUPAC name of (4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine (CID 174279458) is (4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine.
What is the SMILES notation for (4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine?
The canonical SMILES for (4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine is C=CCCC(CC)[C@@](CCF)(CC(C)CC1=C=C(C(=C)F)C=CC=C1)N(CCC)CCC.
What is the InChIKey of (4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine?
The InChIKey is IUYXKEPMUAYFFF-DXIQOCIQSA-N. The full InChI is InChI=1S/C29H45F2N/c1-7-11-16-28(10-4)29(17-18-30,32(19-8-2)20-9-3)23-24(5)21-26-14-12-13-15-27(22-26)25(6)31/h7,12-15,24,28H,1,6,8-11,16-21,23H2,2-5H3/t24?,28?,29-/m1/s1.
What are the key properties of (4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine?
(4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine has a molecular weight of 445.68 g/mol, XLogP of 8.68, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-ethyl-1-[3-(1-fluoroethenyl)cyclohepta-1,2,4,6-tetraen-1-yl]-4-(2-fluoroethyl)-2-methyl-N,N-dipropylnon-8-en-4-amine is sourced from PubChem (CID 174279458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).