(3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine

C21H29F2N3 — CID 130389633

IUPAC(3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine
SMILES[H]/N=C(C=C)/C(CN(C)C(C)/C(=C/C(=C)C)NCC(F)F)=C(\C=C)C=C=C
InChIInChI=1S/C21H29F2N3/c1-8-11-17(9-2)18(19(24)10-3)14-26(7)16(6)20(12-15(4)5)25-13-21(22)23/h9-12,16,21,24-25H,1-4,13-14H2,5-7H3/b18-17+,20-12-,24-19+
InChIKeyAXQMMPSOAIXYRQ-JUWJGKDCSA-N
MW361.48 g/mol
LogP4.65
Rot. Bonds12

About (3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine

(3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine (PubChem CID 130389633) has the molecular formula C21H29F2N3 and a molecular weight of 361.48 g/mol. Its IUPAC name is (3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine.

Molecular Properties

Compound Name(3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine
PubChem CID130389633
Molecular FormulaC21H29F2N3
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name(3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine
SMILES[H]/N=C(C=C)/C(CN(C)C(C)/C(=C/C(=C)C)NCC(F)F)=C(\C=C)C=C=C
InChIInChI=1S/C21H29F2N3/c1-8-11-17(9-2)18(19(24)10-3)14-26(7)16(6)20(12-15(4)5)25-13-21(22)23/h9-12,16,21,24-25H,1-4,13-14H2,5-7H3/b18-17+,20-12-,24-19+
InChIKeyAXQMMPSOAIXYRQ-JUWJGKDCSA-N
XLogP4.65
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine?
The IUPAC name of (3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine (CID 130389633) is (3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine.
What is the SMILES notation for (3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine?
The canonical SMILES for (3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine is [H]/N=C(C=C)/C(CN(C)C(C)/C(=C/C(=C)C)NCC(F)F)=C(\C=C)C=C=C.
What is the InChIKey of (3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine?
The InChIKey is AXQMMPSOAIXYRQ-JUWJGKDCSA-N. The full InChI is InChI=1S/C21H29F2N3/c1-8-11-17(9-2)18(19(24)10-3)14-26(7)16(6)20(12-15(4)5)25-13-21(22)23/h9-12,16,21,24-25H,1-4,13-14H2,5-7H3/b18-17+,20-12-,24-19+.
What are the key properties of (3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine?
(3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine has a molecular weight of 361.48 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-N-(2,2-difluoroethyl)-2-N-[(2E)-3-ethenyl-2-prop-2-enimidoylhexa-2,4,5-trienyl]-2-N,5-dimethylhexa-3,5-diene-2,3-diamine is sourced from PubChem (CID 130389633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).