(3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine

C12H19FN2 — CID 166158084

IUPAC(3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine
SMILESC=C(F)/C(=C/C(=C)C1CCN(C)C1)NC
InChIInChI=1S/C12H19FN2/c1-9(7-12(14-3)10(2)13)11-5-6-15(4)8-11/h7,11,14H,1-2,5-6,8H2,3-4H3/b12-7-
InChIKeyDCRPYOHVMYDJAH-GHXNOFRVSA-N
MW210.30 g/mol
LogP2.08
Rot. Bonds4

About (3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine

(3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine (PubChem CID 166158084) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is (3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine
PubChem CID166158084
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name(3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine
SMILESC=C(F)/C(=C/C(=C)C1CCN(C)C1)NC
InChIInChI=1S/C12H19FN2/c1-9(7-12(14-3)10(2)13)11-5-6-15(4)8-11/h7,11,14H,1-2,5-6,8H2,3-4H3/b12-7-
InChIKeyDCRPYOHVMYDJAH-GHXNOFRVSA-N
XLogP2.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.08
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)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine?
The IUPAC name of (3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine (CID 166158084) is (3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine?
The canonical SMILES for (3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine is C=C(F)/C(=C/C(=C)C1CCN(C)C1)NC.
What is the InChIKey of (3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine?
The InChIKey is DCRPYOHVMYDJAH-GHXNOFRVSA-N. The full InChI is InChI=1S/C12H19FN2/c1-9(7-12(14-3)10(2)13)11-5-6-15(4)8-11/h7,11,14H,1-2,5-6,8H2,3-4H3/b12-7-.
What are the key properties of (3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine?
(3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine has a molecular weight of 210.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine is sourced from PubChem (CID 166158084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).