(3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine

C13H23FN2 — CID 126490055

IUPAC(3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine
SMILESC/C=C(F)\C(=C/C(C)(C)N)C1CCN(C)C1
InChIInChI=1S/C13H23FN2/c1-5-12(14)11(8-13(2,3)15)10-6-7-16(4)9-10/h5,8,10H,6-7,9,15H2,1-4H3/b11-8-,12-5+
InChIKeyUMIGPLZXCVEFQR-GPQSSBJBSA-N
MW226.34 g/mol
LogP2.48
Rot. Bonds3

About (3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine

(3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine (PubChem CID 126490055) has the molecular formula C13H23FN2 and a molecular weight of 226.34 g/mol. Its IUPAC name is (3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine.

Molecular Properties

Compound Name(3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine
PubChem CID126490055
Molecular FormulaC13H23FN2
Molecular Weight226.34 g/mol
Exact Mass226.18
IUPAC Name(3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine
SMILESC/C=C(F)\C(=C/C(C)(C)N)C1CCN(C)C1
InChIInChI=1S/C13H23FN2/c1-5-12(14)11(8-13(2,3)15)10-6-7-16(4)9-10/h5,8,10H,6-7,9,15H2,1-4H3/b11-8-,12-5+
InChIKeyUMIGPLZXCVEFQR-GPQSSBJBSA-N
XLogP2.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-Fluoro-3-methylpyrrolidin-1-yl)penta-2,4-dien-2-yl]piperidine
CID 123309603
1-Fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine
CID 134316503
3-Fluoro-5-methyl-6-(pyrrolidin-3-ylmethyl)-1,2-dihydropyridine
CID 135135496
1-tert-butyl-3-[(2Z,4E)-1,5-difluorohexa-2,4-dien-2-yl]pyrrolidine
CID 142953906
N-tert-butyl-5-fluoro-6-(1-methylpyrrolidin-3-yl)cyclohepta-1,4,6-trien-1-amine
CID 143181425
3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-4-yl]-1-methylpyrrolidine
CID 144301362
(5E)-1-N-ethyl-5-fluoro-1-N,3-dimethyl-4-methylideneocta-5,7-diene-1,7-diamine
CID 145549510
(3Z)-2-fluoro-N-methyl-5-(1-methylpyrrolidin-3-yl)hexa-1,3,5-trien-3-amine
CID 166158084
(E,4Z)-4-ethylidene-5-fluoro-1-N,3-dimethyl-1-N-[(2E)-2-methylpenta-2,4-dienyl]hept-5-ene-1,3-diamine
CID 144826856
2,2-dimethyl-6-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyridine
CID 162608253
3-(2,3,7,7a-tetrahydro-1H-isoindol-5-yl)-N-ethyl-N-methylpropan-1-amine
CID 59014917
N-methyl-2-(1-methylpyrrolidin-3-yl)penta-2,4-dien-1-amine
CID 91114286

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine?
The IUPAC name of (3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine (CID 126490055) is (3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine.
What is the SMILES notation for (3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine?
The canonical SMILES for (3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine is C/C=C(F)\C(=C/C(C)(C)N)C1CCN(C)C1.
What is the InChIKey of (3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine?
The InChIKey is UMIGPLZXCVEFQR-GPQSSBJBSA-N. The full InChI is InChI=1S/C13H23FN2/c1-5-12(14)11(8-13(2,3)15)10-6-7-16(4)9-10/h5,8,10H,6-7,9,15H2,1-4H3/b11-8-,12-5+.
What are the key properties of (3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine?
(3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine has a molecular weight of 226.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine is sourced from PubChem (CID 126490055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).