3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine

C17H28FN — CID 123272222

IUPAC3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine
SMILESCCC(C=CC(C)F)CCNCC1=CC=C(C)CC1
InChIInChI=1S/C17H28FN/c1-4-16(10-7-15(3)18)11-12-19-13-17-8-5-14(2)6-9-17/h5,7-8,10,15-16,19H,4,6,9,11-13H2,1-3H3
InChIKeyDAJXLSNBPRTASR-UHFFFAOYSA-N
MW265.42 g/mol
LogP4.57
Rot. Bonds8

About 3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine

3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine (PubChem CID 123272222) has the molecular formula C17H28FN and a molecular weight of 265.42 g/mol. Its IUPAC name is 3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine.

Molecular Properties

Compound Name3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine
PubChem CID123272222
Molecular FormulaC17H28FN
Molecular Weight265.42 g/mol
Exact Mass265.22
IUPAC Name3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine
SMILESCCC(C=CC(C)F)CCNCC1=CC=C(C)CC1
InChIInChI=1S/C17H28FN/c1-4-16(10-7-15(3)18)11-12-19-13-17-8-5-14(2)6-9-17/h5,7-8,10,15-16,19H,4,6,9,11-13H2,1-3H3
InChIKeyDAJXLSNBPRTASR-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
4-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]piperidine
CID 89162763
4-[(E)-1-fluorohex-3-en-3-yl]piperidine
CID 89168225
4-(4-Fluorocyclohexa-1,5-dien-1-yl)piperidine
CID 89358489
N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine
CID 90831730
4-[1-(2-Fluoroethyl)piperidin-4-yl]hexa-2,4-dien-1-amine
CID 91377758
7-(3,6-Difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine
CID 123154189
7-fluoro-N,3-dimethyl-4-methylideneocta-5,7-dien-1-amine
CID 123382807
3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
CID 123464797
N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine
CID 123590783
N-[[4-[4-(2-fluoro-2,3,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]-3-methylcyclohexa-1,5-dien-1-yl]methyl]propan-1-amine
CID 123592441

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine?
The IUPAC name of 3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine (CID 123272222) is 3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine.
What is the SMILES notation for 3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine?
The canonical SMILES for 3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine is CCC(C=CC(C)F)CCNCC1=CC=C(C)CC1.
What is the InChIKey of 3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine?
The InChIKey is DAJXLSNBPRTASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN/c1-4-16(10-7-15(3)18)11-12-19-13-17-8-5-14(2)6-9-17/h5,7-8,10,15-16,19H,4,6,9,11-13H2,1-3H3.
What are the key properties of 3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine?
3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine has a molecular weight of 265.42 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine is sourced from PubChem (CID 123272222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).