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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Related Compounds

1-(4-amino-3-methylphenyl)prop-2-en-1-one
CID 116553934
2-methyl-4-[(Z)-1-methylsulfanylprop-1-enyl]aniline
CID 143935296
4-amino-3-methyl-N-oxobenzamide
CID 89119624
(2Z)-4-(3,4-dimethylphenyl)-N'-methyl-N-phenylpenta-2,4-dienimidamide
CID 143237112
fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline
CID 144557554
2-methyl-4-[(Z)-1-methylsulfanylbut-1-enyl]aniline
CID 143935281
1-(4-amino-3-methylphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 116553942
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418
4-amino-3-hydroxybenzoic acid;4-amino-3-methylbenzoic acid
CID 70365810
2,4-dimethylaniline;methanol
CID 70633605
ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene;toluene
CID 144678741
4-amino-N',3-dimethyl-N-propylidenebenzenecarboximidamide
CID 155580631

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).