N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine

C28H48FN — CID 123490671

IUPACN-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine
SMILESC=CC(CCC)(CCCC)C(CCC(F)CC)CN(C)C1=C=C(C)C(CC)C(C)=C1
InChIInChI=1S/C28H48FN/c1-9-14-18-28(13-5,17-10-2)24(15-16-25(29)11-3)21-30(8)26-19-22(6)27(12-4)23(7)20-26/h13,19,24-25,27H,5,9-12,14-18,21H2,1-4,6-8H3
InChIKeyXNKJFRCIOCSUNJ-UHFFFAOYSA-N
MW417.70 g/mol
LogP8.64
Rot. Bonds15

About N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine

N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine (PubChem CID 123490671) has the molecular formula C28H48FN and a molecular weight of 417.70 g/mol. Its IUPAC name is N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine.

Molecular Properties

Compound NameN-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine
PubChem CID123490671
Molecular FormulaC28H48FN
Molecular Weight417.70 g/mol
Exact Mass417.38
IUPAC NameN-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine
SMILESC=CC(CCC)(CCCC)C(CCC(F)CC)CN(C)C1=C=C(C)C(CC)C(C)=C1
InChIInChI=1S/C28H48FN/c1-9-14-18-28(13-5,17-10-2)24(15-16-25(29)11-3)21-30(8)26-19-22(6)27(12-4)23(7)20-26/h13,19,24-25,27H,5,9-12,14-18,21H2,1-4,6-8H3
InChIKeyXNKJFRCIOCSUNJ-UHFFFAOYSA-N
XLogP8.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.70
LogP ≤ 58.64
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
1-fluoro-N-(2-methylpentyl)-N-nonylcyclohexa-2,4-dien-1-amine
CID 23123042
N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine
CID 23123206
(8R)-1-[(1Z)-buta-1,3-dienyl]-4-ethyl-6,8-difluoro-2,3,3,4-tetramethyl-6,7,8,8a-tetrahydro-1H-isoquinoline
CID 89093088
(3E)-N-[(2S)-4-[(1S,5R)-3,5-difluorocyclohex-3-en-1-yl]butan-2-yl]-6-methyl-N-prop-2-enylhepta-1,3-dien-3-amine
CID 122647527
N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine
CID 123489149
N-[2-(4-fluoro-9,9-dimethylcyclononen-1-yl)ethyl]-N,3,5,5,6-pentamethyl-4-(3,7,8-trimethylnonan-2-yl)cyclohexa-1,3-dien-1-amine
CID 124035592
(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
(10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane
CID 130371001
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylideneocta-1,3,6-trien-2-amine
CID 132123933
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylidene-3-(3-methyl-2-prop-1-en-2-ylpentyl)octa-1,3,6-trien-2-amine
CID 132123939
(3Z,6Z)-N-[(4,4-dimethylcyclohex-2-en-1-yl)methyl]-N-ethyl-3-[(Z)-1-fluoro-3-methyl-2-methylidenepent-3-enylidene]-4-methylnona-1,6,8-trien-2-amine
CID 132124064

Frequently Asked Questions

What is the IUPAC name of N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine?
The IUPAC name of N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine (CID 123490671) is N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine.
What is the SMILES notation for N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine?
The canonical SMILES for N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine is C=CC(CCC)(CCCC)C(CCC(F)CC)CN(C)C1=C=C(C)C(CC)C(C)=C1.
What is the InChIKey of N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine?
The InChIKey is XNKJFRCIOCSUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48FN/c1-9-14-18-28(13-5,17-10-2)24(15-16-25(29)11-3)21-30(8)26-19-22(6)27(12-4)23(7)20-26/h13,19,24-25,27H,5,9-12,14-18,21H2,1-4,6-8H3.
What are the key properties of N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine?
N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine has a molecular weight of 417.70 g/mol, XLogP of 8.64, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine is sourced from PubChem (CID 123490671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).