(E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine

C20H30FN — CID 130285492

IUPAC(E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine
SMILESC=CNCC(CC)C(=C)/C=C(\CC)C1C=C(CCF)C=CC1
InChIInChI=1S/C20H30FN/c1-5-18(13-16(4)19(6-2)15-22-7-3)20-10-8-9-17(14-20)11-12-21/h7-9,13-14,19-20,22H,3-6,10-12,15H2,1-2H3/b18-13+
InChIKeyCYHQMSWEAVJMFH-QGOAFFKASA-N
MW303.47 g/mol
LogP5.50
Rot. Bonds10

About (E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine

(E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine (PubChem CID 130285492) has the molecular formula C20H30FN and a molecular weight of 303.47 g/mol. Its IUPAC name is (E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine.

Molecular Properties

Compound Name(E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine
PubChem CID130285492
Molecular FormulaC20H30FN
Molecular Weight303.47 g/mol
Exact Mass303.24
IUPAC Name(E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine
SMILESC=CNCC(CC)C(=C)/C=C(\CC)C1C=C(CCF)C=CC1
InChIInChI=1S/C20H30FN/c1-5-18(13-16(4)19(6-2)15-22-7-3)20-10-8-9-17(14-20)11-12-21/h7-9,13-14,19-20,22H,3-6,10-12,15H2,1-2H3/b18-13+
InChIKeyCYHQMSWEAVJMFH-QGOAFFKASA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine?
The IUPAC name of (E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine (CID 130285492) is (E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine.
What is the SMILES notation for (E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine?
The canonical SMILES for (E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine is C=CNCC(CC)C(=C)/C=C(\CC)C1C=C(CCF)C=CC1.
What is the InChIKey of (E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine?
The InChIKey is CYHQMSWEAVJMFH-QGOAFFKASA-N. The full InChI is InChI=1S/C20H30FN/c1-5-18(13-16(4)19(6-2)15-22-7-3)20-10-8-9-17(14-20)11-12-21/h7-9,13-14,19-20,22H,3-6,10-12,15H2,1-2H3/b18-13+.
What are the key properties of (E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine?
(E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine has a molecular weight of 303.47 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine is sourced from PubChem (CID 130285492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).