ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline

C15H22FN — CID 143826394

IUPACethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline
SMILESC=C(C)/C=C(\C)Nc1ccc(C)c(F)c1.CC
InChIInChI=1S/C13H16FN.C2H6/c1-9(2)7-11(4)15-12-6-5-10(3)13(14)8-12;1-2/h5-8,15H,1H2,2-4H3;1-2H3/b11-7+;
InChIKeyAUTMGRQAQKDNAC-RVDQCCQOSA-N
MW235.35 g/mol
LogP5.05
Rot. Bonds3

About ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline

ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline (PubChem CID 143826394) has the molecular formula C15H22FN and a molecular weight of 235.35 g/mol. Its IUPAC name is ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline.

Molecular Properties

Compound Nameethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline
PubChem CID143826394
Molecular FormulaC15H22FN
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC Nameethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline
SMILESC=C(C)/C=C(\C)Nc1ccc(C)c(F)c1.CC
InChIInChI=1S/C13H16FN.C2H6/c1-9(2)7-11(4)15-12-6-5-10(3)13(14)8-12;1-2/h5-8,15H,1H2,2-4H3;1-2H3/b11-7+;
InChIKeyAUTMGRQAQKDNAC-RVDQCCQOSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.35
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(2-methylprop-2-enyl)amino]-N-(3-fluoro-4-methylphenyl)acetamide
CID 78787772
(3-fluoro-4-methylphenyl)thiourea
CID 7131234
4-fluoro-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]aniline
CID 143736258
4-fluoro-3-methyl-N-prop-1-en-2-ylaniline
CID 142248112
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(3-fluoro-4-methylphenyl)cyclohexane-1-carboxamide
CID 88600403
(2E)-N-(3-fluoro-4-methylphenyl)-2-hydroxyiminoacetamide
CID 71492732
N-(3-fluoro-4-methylphenyl)-N'-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]propanediamide
CID 143652874
N-(3-fluoro-4-methylphenyl)-4-(methylamino)butanamide
CID 60841509
(E)-N-(3-fluoro-4-methylphenyl)-4-methylpent-2-enamide
CID 142913478
4-fluoro-3-methyl-N-prop-1-en-2-ylaniline;molecular hydrogen
CID 145121367
6-amino-N-(3-fluoro-4-methylphenyl)hexanamide
CID 24704997
4-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782954

Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline?
The IUPAC name of ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline (CID 143826394) is ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline.
What is the SMILES notation for ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline?
The canonical SMILES for ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline is C=C(C)/C=C(\C)Nc1ccc(C)c(F)c1.CC.
What is the InChIKey of ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline?
The InChIKey is AUTMGRQAQKDNAC-RVDQCCQOSA-N. The full InChI is InChI=1S/C13H16FN.C2H6/c1-9(2)7-11(4)15-12-6-5-10(3)13(14)8-12;1-2/h5-8,15H,1H2,2-4H3;1-2H3/b11-7+;.
What are the key properties of ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline?
ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline has a molecular weight of 235.35 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-4-methyl-N-[(2E)-4-methylpenta-2,4-dien-2-yl]aniline is sourced from PubChem (CID 143826394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).