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'}

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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).