(E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine

C13H20FN — CID 143417445

IUPAC(E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine
SMILESCCN(C)C/C=C(\C)C1=CC=C(F)CC1
InChIInChI=1S/C13H20FN/c1-4-15(3)10-9-11(2)12-5-7-13(14)8-6-12/h5,7,9H,4,6,8,10H2,1-3H3/b11-9+
InChIKeyHDCOWWLJRLGGNO-PKNBQFBNSA-N
MW209.31 g/mol
LogP3.46
Rot. Bonds4

About (E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine

(E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine (PubChem CID 143417445) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is (E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine
PubChem CID143417445
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name(E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine
SMILESCCN(C)C/C=C(\C)C1=CC=C(F)CC1
InChIInChI=1S/C13H20FN/c1-4-15(3)10-9-11(2)12-5-7-13(14)8-6-12/h5,7,9H,4,6,8,10H2,1-3H3/b11-9+
InChIKeyHDCOWWLJRLGGNO-PKNBQFBNSA-N
XLogP3.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine?
The IUPAC name of (E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine (CID 143417445) is (E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine.
What is the SMILES notation for (E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine?
The canonical SMILES for (E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine is CCN(C)C/C=C(\C)C1=CC=C(F)CC1.
What is the InChIKey of (E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine?
The InChIKey is HDCOWWLJRLGGNO-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H20FN/c1-4-15(3)10-9-11(2)12-5-7-13(14)8-6-12/h5,7,9H,4,6,8,10H2,1-3H3/b11-9+.
What are the key properties of (E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine?
(E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine has a molecular weight of 209.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-3-(4-fluorocyclohexa-1,3-dien-1-yl)-N-methylbut-2-en-1-amine is sourced from PubChem (CID 143417445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).