N-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine

C17H22FN — CID 142309136

IUPACN-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine
SMILESC=C/C=C\C=C(/C)CN(CCF)C1=CCC=CC=C1
InChIInChI=1S/C17H22FN/c1-3-4-7-10-16(2)15-19(14-13-18)17-11-8-5-6-9-12-17/h3-8,10-12H,1,9,13-15H2,2H3/b7-4-,16-10+
InChIKeyPZFOMUUIGYZXIJ-VKZSLHGGSA-N
MW259.37 g/mol
LogP4.35
Rot. Bonds7

About N-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine

N-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine (PubChem CID 142309136) has the molecular formula C17H22FN and a molecular weight of 259.37 g/mol. Its IUPAC name is N-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound NameN-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine
PubChem CID142309136
Molecular FormulaC17H22FN
Molecular Weight259.37 g/mol
Exact Mass259.17
IUPAC NameN-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine
SMILESC=C/C=C\C=C(/C)CN(CCF)C1=CCC=CC=C1
InChIInChI=1S/C17H22FN/c1-3-4-7-10-16(2)15-19(14-13-18)17-11-8-5-6-9-12-17/h3-8,10-12H,1,9,13-15H2,2H3/b7-4-,16-10+
InChIKeyPZFOMUUIGYZXIJ-VKZSLHGGSA-N
XLogP4.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene
CID 89299112
N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine
CID 123191642
N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine
CID 123404943
2-N-(2-fluoroethyl)-2-N-hexa-3,5-dien-3-yl-6-N,6-N,3-trimethylhepta-1,3,5-triene-2,6-diamine
CID 123501893
6-(4-fluoropent-2-enylidene)-N,N-dimethylcyclohexa-1,3-dien-1-amine
CID 123629047
6-Ethyl-10-methyl-3-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepine
CID 123877213
(3E,5Z)-N-but-3-enyl-6-fluoro-N-methylhexa-1,3,5-trien-2-amine
CID 124175129
N,N-diethyl-4-fluorocyclohexa-1,5-dien-1-amine
CID 126629579
5-(difluoromethyl)-3-ethenyl-2-methylidene-1-[(E)-3-methylpent-2-en-2-yl]pyridine
CID 129083859
(2Z,6Z,7E)-N-ethyl-6-ethylidene-9-fluoro-N,2-dimethyl-4-methylidenenona-2,7-dien-1-amine
CID 130317615
1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]piperazine
CID 130350914
(3Z,5E)-5-ethynyl-N-(2-fluoroethyl)-N-methylhepta-1,3,5-trien-2-amine
CID 134375892

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine?
The IUPAC name of N-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine (CID 142309136) is N-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for N-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for N-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine is C=C/C=C\C=C(/C)CN(CCF)C1=CCC=CC=C1.
What is the InChIKey of N-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine?
The InChIKey is PZFOMUUIGYZXIJ-VKZSLHGGSA-N. The full InChI is InChI=1S/C17H22FN/c1-3-4-7-10-16(2)15-19(14-13-18)17-11-8-5-6-9-12-17/h3-8,10-12H,1,9,13-15H2,2H3/b7-4-,16-10+.
What are the key properties of N-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine?
N-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine has a molecular weight of 259.37 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]cyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 142309136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).