ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane

C16H24FN — CID 143935348

IUPACethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane
SMILESC.C=C(F)/C=C\C(=C)c1ccc(N)c(C)c1.CC
InChIInChI=1S/C13H14FN.C2H6.CH4/c1-9(4-5-11(3)14)12-6-7-13(15)10(2)8-12;1-2;/h4-8H,1,3,15H2,2H3;1-2H3;1H4/b5-4-;;
InChIKeySOTRJVJQIOBARW-WNCVTPEDSA-N
MW249.37 g/mol
LogP5.29
Rot. Bonds3

About ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane

ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane (PubChem CID 143935348) has the molecular formula C16H24FN and a molecular weight of 249.37 g/mol. Its IUPAC name is ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane.

Molecular Properties

Compound Nameethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane
PubChem CID143935348
Molecular FormulaC16H24FN
Molecular Weight249.37 g/mol
Exact Mass249.19
IUPAC Nameethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane
SMILESC.C=C(F)/C=C\C(=C)c1ccc(N)c(C)c1.CC
InChIInChI=1S/C13H14FN.C2H6.CH4/c1-9(4-5-11(3)14)12-6-7-13(15)10(2)8-12;1-2;/h4-8H,1,3,15H2,2H3;1-2H3;1H4/b5-4-;;
InChIKeySOTRJVJQIOBARW-WNCVTPEDSA-N
XLogP5.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.37
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane?
The IUPAC name of ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane (CID 143935348) is ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane.
What is the SMILES notation for ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane?
The canonical SMILES for ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane is C.C=C(F)/C=C\C(=C)c1ccc(N)c(C)c1.CC.
What is the InChIKey of ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane?
The InChIKey is SOTRJVJQIOBARW-WNCVTPEDSA-N. The full InChI is InChI=1S/C13H14FN.C2H6.CH4/c1-9(4-5-11(3)14)12-6-7-13(15)10(2)8-12;1-2;/h4-8H,1,3,15H2,2H3;1-2H3;1H4/b5-4-;;.
What are the key properties of ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane?
ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane has a molecular weight of 249.37 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-2-methylaniline;methane is sourced from PubChem (CID 143935348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).