(2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine

C10H15FN2 — CID 167244732

IUPAC(2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine
SMILESC#CCC(=C/CNC)/C=C(/N)CF
InChIInChI=1S/C10H15FN2/c1-3-4-9(5-6-13-2)7-10(12)8-11/h1,5,7,13H,4,6,8,12H2,2H3/b9-5-,10-7+
InChIKeyOAJBNKSHZQNBKP-UXINQVNVSA-N
MW182.24 g/mol
LogP0.97
Rot. Bonds5

About (2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine

(2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine (PubChem CID 167244732) has the molecular formula C10H15FN2 and a molecular weight of 182.24 g/mol. Its IUPAC name is (2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine.

Molecular Properties

Compound Name(2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine
PubChem CID167244732
Molecular FormulaC10H15FN2
Molecular Weight182.24 g/mol
Exact Mass182.12
IUPAC Name(2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine
SMILESC#CCC(=C/CNC)/C=C(/N)CF
InChIInChI=1S/C10H15FN2/c1-3-4-9(5-6-13-2)7-10(12)8-11/h1,5,7,13H,4,6,8,12H2,2H3/b9-5-,10-7+
InChIKeyOAJBNKSHZQNBKP-UXINQVNVSA-N
XLogP0.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine?
The IUPAC name of (2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine (CID 167244732) is (2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine.
What is the SMILES notation for (2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine?
The canonical SMILES for (2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine is C#CCC(=C/CNC)/C=C(/N)CF.
What is the InChIKey of (2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine?
The InChIKey is OAJBNKSHZQNBKP-UXINQVNVSA-N. The full InChI is InChI=1S/C10H15FN2/c1-3-4-9(5-6-13-2)7-10(12)8-11/h1,5,7,13H,4,6,8,12H2,2H3/b9-5-,10-7+.
What are the key properties of (2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine?
(2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine has a molecular weight of 182.24 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-6-fluoro-1-N-methyl-3-prop-2-ynylhexa-2,4-diene-1,5-diamine is sourced from PubChem (CID 167244732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).