(E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine

C12H16FN — CID 142055419

IUPAC(E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine
SMILESCNC/C=C(\C)C1=CCC=C(F)C=C1
InChIInChI=1S/C12H16FN/c1-10(8-9-14-2)11-4-3-5-12(13)7-6-11/h4-8,14H,3,9H2,1-2H3/b10-8+
InChIKeyLRHGNXSFLLFBPY-CSKARUKUSA-N
MW193.26 g/mol
LogP2.89
Rot. Bonds3

About (E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine

(E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine (PubChem CID 142055419) has the molecular formula C12H16FN and a molecular weight of 193.26 g/mol. Its IUPAC name is (E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine
PubChem CID142055419
Molecular FormulaC12H16FN
Molecular Weight193.26 g/mol
Exact Mass193.13
IUPAC Name(E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine
SMILESCNC/C=C(\C)C1=CCC=C(F)C=C1
InChIInChI=1S/C12H16FN/c1-10(8-9-14-2)11-4-3-5-12(13)7-6-11/h4-8,14H,3,9H2,1-2H3/b10-8+
InChIKeyLRHGNXSFLLFBPY-CSKARUKUSA-N
XLogP2.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine?
The IUPAC name of (E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine (CID 142055419) is (E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine.
What is the SMILES notation for (E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine?
The canonical SMILES for (E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine is CNC/C=C(\C)C1=CCC=C(F)C=C1.
What is the InChIKey of (E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine?
The InChIKey is LRHGNXSFLLFBPY-CSKARUKUSA-N. The full InChI is InChI=1S/C12H16FN/c1-10(8-9-14-2)11-4-3-5-12(13)7-6-11/h4-8,14H,3,9H2,1-2H3/b10-8+.
What are the key properties of (E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine?
(E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine has a molecular weight of 193.26 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine is sourced from PubChem (CID 142055419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).