(2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide

C18H25F2N3O — CID 143721928

IUPAC(2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide
SMILESC=N/C=C\C=C/CC(NC(=O)/C(N)=C(C)\C=C/C=C\C)C(C)(F)F
InChIInChI=1S/C18H25F2N3O/c1-5-6-8-11-14(2)16(21)17(24)23-15(18(3,19)20)12-9-7-10-13-22-4/h5-11,13,15H,4,12,21H2,1-3H3,(H,23,24)/b6-5-,9-7-,11-8-,13-10-,16-14+
InChIKeyJDLCCMGWFBNDQO-JUPGPZONSA-N
MW337.41 g/mol
LogP3.65
Rot. Bonds9

About (2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide

(2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide (PubChem CID 143721928) has the molecular formula C18H25F2N3O and a molecular weight of 337.41 g/mol. Its IUPAC name is (2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide
PubChem CID143721928
Molecular FormulaC18H25F2N3O
Molecular Weight337.41 g/mol
Exact Mass337.20
IUPAC Name(2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide
SMILESC=N/C=C\C=C/CC(NC(=O)/C(N)=C(C)\C=C/C=C\C)C(C)(F)F
InChIInChI=1S/C18H25F2N3O/c1-5-6-8-11-14(2)16(21)17(24)23-15(18(3,19)20)12-9-7-10-13-22-4/h5-11,13,15H,4,12,21H2,1-3H3,(H,23,24)/b6-5-,9-7-,11-8-,13-10-,16-14+
InChIKeyJDLCCMGWFBNDQO-JUPGPZONSA-N
XLogP3.65
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide?
The IUPAC name of (2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide (CID 143721928) is (2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide is C=N/C=C\C=C/CC(NC(=O)/C(N)=C(C)\C=C/C=C\C)C(C)(F)F.
What is the InChIKey of (2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide?
The InChIKey is JDLCCMGWFBNDQO-JUPGPZONSA-N. The full InChI is InChI=1S/C18H25F2N3O/c1-5-6-8-11-14(2)16(21)17(24)23-15(18(3,19)20)12-9-7-10-13-22-4/h5-11,13,15H,4,12,21H2,1-3H3,(H,23,24)/b6-5-,9-7-,11-8-,13-10-,16-14+.
What are the key properties of (2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide?
(2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide has a molecular weight of 337.41 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6Z)-2-amino-N-[(5Z,7Z)-2,2-difluoro-8-(methylideneamino)octa-5,7-dien-3-yl]-3-methylocta-2,4,6-trienamide is sourced from PubChem (CID 143721928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).