3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine

C19H31FN2 — CID 137467490

IUPAC3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine
SMILESC=C1CCC(/C=C(\C)F)=C(/CC)N(C2CCCC(N)C2)CC1
InChIInChI=1S/C19H31FN2/c1-4-19-16(12-15(3)20)9-8-14(2)10-11-22(19)18-7-5-6-17(21)13-18/h12,17-18H,2,4-11,13,21H2,1,3H3/b15-12+,19-16+
InChIKeyQSJVXRFXBBFCGP-JWVLYZBLSA-N
MW306.47 g/mol
LogP4.84
Rot. Bonds3

About 3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine

3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine (PubChem CID 137467490) has the molecular formula C19H31FN2 and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine
PubChem CID137467490
Molecular FormulaC19H31FN2
Molecular Weight306.47 g/mol
Exact Mass306.25
IUPAC Name3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine
SMILESC=C1CCC(/C=C(\C)F)=C(/CC)N(C2CCCC(N)C2)CC1
InChIInChI=1S/C19H31FN2/c1-4-19-16(12-15(3)20)9-8-14(2)10-11-22(19)18-7-5-6-17(21)13-18/h12,17-18H,2,4-11,13,21H2,1,3H3/b15-12+,19-16+
InChIKeyQSJVXRFXBBFCGP-JWVLYZBLSA-N
XLogP4.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine?
The IUPAC name of 3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine (CID 137467490) is 3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine.
What is the SMILES notation for 3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine?
The canonical SMILES for 3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine is C=C1CCC(/C=C(\C)F)=C(/CC)N(C2CCCC(N)C2)CC1.
What is the InChIKey of 3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine?
The InChIKey is QSJVXRFXBBFCGP-JWVLYZBLSA-N. The full InChI is InChI=1S/C19H31FN2/c1-4-19-16(12-15(3)20)9-8-14(2)10-11-22(19)18-7-5-6-17(21)13-18/h12,17-18H,2,4-11,13,21H2,1,3H3/b15-12+,19-16+.
What are the key properties of 3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine?
3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine has a molecular weight of 306.47 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7E)-8-ethyl-7-[(E)-2-fluoroprop-1-enyl]-4-methylidene-2,3,5,6-tetrahydroazocin-1-yl]cyclohexan-1-amine is sourced from PubChem (CID 137467490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).