4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline

C15H18FN — CID 178101220

IUPAC4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline
SMILESC#C/C(=C(/C)F)c1c(C)cc(N)cc1C(C)C
InChIInChI=1S/C15H18FN/c1-6-13(11(5)16)15-10(4)7-12(17)8-14(15)9(2)3/h1,7-9H,17H2,2-5H3/b13-11+
InChIKeyYAVAKBQWAFATDB-ACCUITESSA-N
MW231.31 g/mol
LogP4.03
Rot. Bonds2

About 4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline

4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline (PubChem CID 178101220) has the molecular formula C15H18FN and a molecular weight of 231.31 g/mol. Its IUPAC name is 4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline.

Molecular Properties

Compound Name4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline
PubChem CID178101220
Molecular FormulaC15H18FN
Molecular Weight231.31 g/mol
Exact Mass231.14
IUPAC Name4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline
SMILESC#C/C(=C(/C)F)c1c(C)cc(N)cc1C(C)C
InChIInChI=1S/C15H18FN/c1-6-13(11(5)16)15-10(4)7-12(17)8-14(15)9(2)3/h1,7-9H,17H2,2-5H3/b13-11+
InChIKeyYAVAKBQWAFATDB-ACCUITESSA-N
XLogP4.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline?
The IUPAC name of 4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline (CID 178101220) is 4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline.
What is the SMILES notation for 4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline?
The canonical SMILES for 4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline is C#C/C(=C(/C)F)c1c(C)cc(N)cc1C(C)C.
What is the InChIKey of 4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline?
The InChIKey is YAVAKBQWAFATDB-ACCUITESSA-N. The full InChI is InChI=1S/C15H18FN/c1-6-13(11(5)16)15-10(4)7-12(17)8-14(15)9(2)3/h1,7-9H,17H2,2-5H3/b13-11+.
What are the key properties of 4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline?
4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline has a molecular weight of 231.31 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methyl-5-propan-2-ylaniline is sourced from PubChem (CID 178101220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).