(3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine

C21H34FN — CID 166689100

IUPAC(3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine
SMILESC=C(C(/C=C(\C)C1CC=C(F)CC1)=C(/C)CC)N(CC)CCC
InChIInChI=1S/C21H34FN/c1-7-14-23(9-3)18(6)21(16(4)8-2)15-17(5)19-10-12-20(22)13-11-19/h12,15,19H,6-11,13-14H2,1-5H3/b17-15+,21-16-
InChIKeyKMBMWMYVLCIMDD-AMQBKCJUSA-N
MW319.51 g/mol
LogP6.56
Rot. Bonds8

About (3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine

(3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine (PubChem CID 166689100) has the molecular formula C21H34FN and a molecular weight of 319.51 g/mol. Its IUPAC name is (3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine
PubChem CID166689100
Molecular FormulaC21H34FN
Molecular Weight319.51 g/mol
Exact Mass319.27
IUPAC Name(3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine
SMILESC=C(C(/C=C(\C)C1CC=C(F)CC1)=C(/C)CC)N(CC)CCC
InChIInChI=1S/C21H34FN/c1-7-14-23(9-3)18(6)21(16(4)8-2)15-17(5)19-10-12-20(22)13-11-19/h12,15,19H,6-11,13-14H2,1-5H3/b17-15+,21-16-
InChIKeyKMBMWMYVLCIMDD-AMQBKCJUSA-N
XLogP6.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.51
LogP ≤ 56.56
H-Bond Donors ≤ 50
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 (3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine?
The IUPAC name of (3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine (CID 166689100) is (3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine?
The canonical SMILES for (3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine is C=C(C(/C=C(\C)C1CC=C(F)CC1)=C(/C)CC)N(CC)CCC.
What is the InChIKey of (3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine?
The InChIKey is KMBMWMYVLCIMDD-AMQBKCJUSA-N. The full InChI is InChI=1S/C21H34FN/c1-7-14-23(9-3)18(6)21(16(4)8-2)15-17(5)19-10-12-20(22)13-11-19/h12,15,19H,6-11,13-14H2,1-5H3/b17-15+,21-16-.
What are the key properties of (3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine?
(3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine has a molecular weight of 319.51 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine is sourced from PubChem (CID 166689100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).