ethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine

C15H30FNO — CID 171492434

IUPACethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine
SMILESC=C/C(OC)=C(/F)C(=C)N(C)CCC.CC.CC
InChIInChI=1S/C11H18FNO.2C2H6/c1-6-8-13(4)9(3)11(12)10(7-2)14-5;2*1-2/h7H,2-3,6,8H2,1,4-5H3;2*1-2H3/b11-10-;;
InChIKeyQAVVEWURJFGOCD-PQBRBDCOSA-N
MW259.41 g/mol
LogP4.91
Rot. Bonds6

About ethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine

ethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine (PubChem CID 171492434) has the molecular formula C15H30FNO and a molecular weight of 259.41 g/mol. Its IUPAC name is ethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Nameethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine
PubChem CID171492434
Molecular FormulaC15H30FNO
Molecular Weight259.41 g/mol
Exact Mass259.23
IUPAC Nameethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine
SMILESC=C/C(OC)=C(/F)C(=C)N(C)CCC.CC.CC
InChIInChI=1S/C11H18FNO.2C2H6/c1-6-8-13(4)9(3)11(12)10(7-2)14-5;2*1-2/h7H,2-3,6,8H2,1,4-5H3;2*1-2H3/b11-10-;;
InChIKeyQAVVEWURJFGOCD-PQBRBDCOSA-N
XLogP4.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine?
The IUPAC name of ethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine (CID 171492434) is ethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine.
What is the SMILES notation for ethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine?
The canonical SMILES for ethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine is C=C/C(OC)=C(/F)C(=C)N(C)CCC.CC.CC.
What is the InChIKey of ethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine?
The InChIKey is QAVVEWURJFGOCD-PQBRBDCOSA-N. The full InChI is InChI=1S/C11H18FNO.2C2H6/c1-6-8-13(4)9(3)11(12)10(7-2)14-5;2*1-2/h7H,2-3,6,8H2,1,4-5H3;2*1-2H3/b11-10-;;.
What are the key properties of ethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine?
ethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine has a molecular weight of 259.41 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-3-fluoro-4-methoxy-N-methyl-N-propylhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 171492434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).