N-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide

C14H23FN2O — CID 155348345

IUPACN-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide
SMILESCC=CC(NC)/C(=C\C=C\F)N(C=O)C(C)CC
InChIInChI=1S/C14H23FN2O/c1-5-8-13(16-4)14(9-7-10-15)17(11-18)12(3)6-2/h5,7-13,16H,6H2,1-4H3/b8-5?,10-7+,14-9+
InChIKeyAIGKQIQDFQWKAP-UOGAJBPLSA-N
MW254.35 g/mol
LogP2.77
Rot. Bonds8

About N-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide

N-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide (PubChem CID 155348345) has the molecular formula C14H23FN2O and a molecular weight of 254.35 g/mol. Its IUPAC name is N-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide
PubChem CID155348345
Molecular FormulaC14H23FN2O
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC NameN-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide
SMILESCC=CC(NC)/C(=C\C=C\F)N(C=O)C(C)CC
InChIInChI=1S/C14H23FN2O/c1-5-8-13(16-4)14(9-7-10-15)17(11-18)12(3)6-2/h5,7-13,16H,6H2,1-4H3/b8-5?,10-7+,14-9+
InChIKeyAIGKQIQDFQWKAP-UOGAJBPLSA-N
XLogP2.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide?
The IUPAC name of N-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide (CID 155348345) is N-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide.
What is the SMILES notation for N-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide?
The canonical SMILES for N-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide is CC=CC(NC)/C(=C\C=C\F)N(C=O)C(C)CC.
What is the InChIKey of N-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide?
The InChIKey is AIGKQIQDFQWKAP-UOGAJBPLSA-N. The full InChI is InChI=1S/C14H23FN2O/c1-5-8-13(16-4)14(9-7-10-15)17(11-18)12(3)6-2/h5,7-13,16H,6H2,1-4H3/b8-5?,10-7+,14-9+.
What are the key properties of N-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide?
N-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide has a molecular weight of 254.35 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[(1E,3E)-1-fluoro-5-(methylamino)octa-1,3,6-trien-4-yl]formamide is sourced from PubChem (CID 155348345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).