N-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide

C13H23FN2O — CID 167034520

IUPACN-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide
SMILESC=C(C)C(NC=O)/C(=C\[C@@H](C)F)CNCCC
InChIInChI=1S/C13H23FN2O/c1-5-6-15-8-12(7-11(4)14)13(10(2)3)16-9-17/h7,9,11,13,15H,2,5-6,8H2,1,3-4H3,(H,16,17)/b12-7-/t11-,13?/m1/s1
InChIKeyJMDLXJXIQDHLPO-DVJJTCDSSA-N
MW242.34 g/mol
LogP1.96
Rot. Bonds9

About N-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide

N-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide (PubChem CID 167034520) has the molecular formula C13H23FN2O and a molecular weight of 242.34 g/mol. Its IUPAC name is N-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide.

Molecular Properties

Compound NameN-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide
PubChem CID167034520
Molecular FormulaC13H23FN2O
Molecular Weight242.34 g/mol
Exact Mass242.18
IUPAC NameN-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide
SMILESC=C(C)C(NC=O)/C(=C\[C@@H](C)F)CNCCC
InChIInChI=1S/C13H23FN2O/c1-5-6-15-8-12(7-11(4)14)13(10(2)3)16-9-17/h7,9,11,13,15H,2,5-6,8H2,1,3-4H3,(H,16,17)/b12-7-/t11-,13?/m1/s1
InChIKeyJMDLXJXIQDHLPO-DVJJTCDSSA-N
XLogP1.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide?
The IUPAC name of N-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide (CID 167034520) is N-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide.
What is the SMILES notation for N-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide?
The canonical SMILES for N-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide is C=C(C)C(NC=O)/C(=C\[C@@H](C)F)CNCCC.
What is the InChIKey of N-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide?
The InChIKey is JMDLXJXIQDHLPO-DVJJTCDSSA-N. The full InChI is InChI=1S/C13H23FN2O/c1-5-6-15-8-12(7-11(4)14)13(10(2)3)16-9-17/h7,9,11,13,15H,2,5-6,8H2,1,3-4H3,(H,16,17)/b12-7-/t11-,13?/m1/s1.
What are the key properties of N-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide?
N-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide has a molecular weight of 242.34 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z,6R)-6-fluoro-2-methyl-4-(propylaminomethyl)hepta-1,4-dien-3-yl]formamide is sourced from PubChem (CID 167034520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).