(E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine

C21H30FN — CID 135233431

IUPAC(E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine
SMILESC=C(C)CN/C=C/CCC(C)C1=CC(F)=C(C(=C)CC)C(=C)C1
InChIInChI=1S/C21H30FN/c1-7-16(4)21-18(6)12-19(13-20(21)22)17(5)10-8-9-11-23-14-15(2)3/h9,11,13,17,23H,2,4,6-8,10,12,14H2,1,3,5H3/b11-9+
InChIKeyJDQYVGHSAUJVHD-PKNBQFBNSA-N
MW315.48 g/mol
LogP6.16
Rot. Bonds9

About (E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine

(E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine (PubChem CID 135233431) has the molecular formula C21H30FN and a molecular weight of 315.48 g/mol. Its IUPAC name is (E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine.

Molecular Properties

Compound Name(E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine
PubChem CID135233431
Molecular FormulaC21H30FN
Molecular Weight315.48 g/mol
Exact Mass315.24
IUPAC Name(E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine
SMILESC=C(C)CN/C=C/CCC(C)C1=CC(F)=C(C(=C)CC)C(=C)C1
InChIInChI=1S/C21H30FN/c1-7-16(4)21-18(6)12-19(13-20(21)22)17(5)10-8-9-11-23-14-15(2)3/h9,11,13,17,23H,2,4,6-8,10,12,14H2,1,3,5H3/b11-9+
InChIKeyJDQYVGHSAUJVHD-PKNBQFBNSA-N
XLogP6.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.48
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine?
The IUPAC name of (E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine (CID 135233431) is (E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine.
What is the SMILES notation for (E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine?
The canonical SMILES for (E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine is C=C(C)CN/C=C/CCC(C)C1=CC(F)=C(C(=C)CC)C(=C)C1.
What is the InChIKey of (E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine?
The InChIKey is JDQYVGHSAUJVHD-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H30FN/c1-7-16(4)21-18(6)12-19(13-20(21)22)17(5)10-8-9-11-23-14-15(2)3/h9,11,13,17,23H,2,4,6-8,10,12,14H2,1,3,5H3/b11-9+.
What are the key properties of (E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine?
(E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine has a molecular weight of 315.48 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-but-1-en-2-yl-3-fluoro-5-methylidenecyclohexa-1,3-dien-1-yl)-N-(2-methylprop-2-enyl)hex-1-en-1-amine is sourced from PubChem (CID 135233431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).