[1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine

C12H17F2N3 — CID 170341605

IUPAC[1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine
SMILESC=C(/C=C(\C)Cn1cc(CN)cn1)C(C)(F)F
InChIInChI=1S/C12H17F2N3/c1-9(4-10(2)12(3,13)14)7-17-8-11(5-15)6-16-17/h4,6,8H,2,5,7,15H2,1,3H3/b9-4+
InChIKeyDKCCWCDMZACNEZ-RUDMXATFSA-N
MW241.28 g/mol
LogP2.50
Rot. Bonds5

About [1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine

[1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine (PubChem CID 170341605) has the molecular formula C12H17F2N3 and a molecular weight of 241.28 g/mol. Its IUPAC name is [1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine
PubChem CID170341605
Molecular FormulaC12H17F2N3
Molecular Weight241.28 g/mol
Exact Mass241.14
IUPAC Name[1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine
SMILESC=C(/C=C(\C)Cn1cc(CN)cn1)C(C)(F)F
InChIInChI=1S/C12H17F2N3/c1-9(4-10(2)12(3,13)14)7-17-8-11(5-15)6-16-17/h4,6,8H,2,5,7,15H2,1,3H3/b9-4+
InChIKeyDKCCWCDMZACNEZ-RUDMXATFSA-N
XLogP2.50
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine?
The IUPAC name of [1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine (CID 170341605) is [1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine.
What is the SMILES notation for [1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine?
The canonical SMILES for [1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine is C=C(/C=C(\C)Cn1cc(CN)cn1)C(C)(F)F.
What is the InChIKey of [1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine?
The InChIKey is DKCCWCDMZACNEZ-RUDMXATFSA-N. The full InChI is InChI=1S/C12H17F2N3/c1-9(4-10(2)12(3,13)14)7-17-8-11(5-15)6-16-17/h4,6,8H,2,5,7,15H2,1,3H3/b9-4+.
What are the key properties of [1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine?
[1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine has a molecular weight of 241.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-5,5-difluoro-2-methyl-4-methylidenehex-2-enyl]pyrazol-4-yl]methanamine is sourced from PubChem (CID 170341605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).