(3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine

C15H21FN2 — CID 130256933

IUPAC(3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine
SMILESC=C/C=C\C(F)=C(/CCN)c1c(C)cc(C)n1C
InChIInChI=1S/C15H21FN2/c1-5-6-7-14(16)13(8-9-17)15-11(2)10-12(3)18(15)4/h5-7,10H,1,8-9,17H2,2-4H3/b7-6-,14-13-
InChIKeyCUHUJKLJNPZESP-ZBXVJARNSA-N
MW248.34 g/mol
LogP3.41
Rot. Bonds5

About (3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine

(3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine (PubChem CID 130256933) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is (3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine.

Molecular Properties

Compound Name(3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine
PubChem CID130256933
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name(3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine
SMILESC=C/C=C\C(F)=C(/CCN)c1c(C)cc(C)n1C
InChIInChI=1S/C15H21FN2/c1-5-6-7-14(16)13(8-9-17)15-11(2)10-12(3)18(15)4/h5-7,10H,1,8-9,17H2,2-4H3/b7-6-,14-13-
InChIKeyCUHUJKLJNPZESP-ZBXVJARNSA-N
XLogP3.41
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine?
The IUPAC name of (3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine (CID 130256933) is (3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine.
What is the SMILES notation for (3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine?
The canonical SMILES for (3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine is C=C/C=C\C(F)=C(/CCN)c1c(C)cc(C)n1C.
What is the InChIKey of (3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine?
The InChIKey is CUHUJKLJNPZESP-ZBXVJARNSA-N. The full InChI is InChI=1S/C15H21FN2/c1-5-6-7-14(16)13(8-9-17)15-11(2)10-12(3)18(15)4/h5-7,10H,1,8-9,17H2,2-4H3/b7-6-,14-13-.
What are the key properties of (3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine?
(3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine has a molecular weight of 248.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine is sourced from PubChem (CID 130256933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).