4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide

C16H14FNO — CID 114088227

IUPAC4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide
SMILESC#CC(C)(C)NC(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C16H14FNO/c1-4-16(2,3)18-15(19)13-9-10-14(17)12-8-6-5-7-11(12)13/h1,5-10H,2-3H3,(H,18,19)
InChIKeyPEQLYMBQCPJWIX-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.12
Rot. Bonds2

About 4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide

4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide (PubChem CID 114088227) has the molecular formula C16H14FNO and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide
PubChem CID114088227
Molecular FormulaC16H14FNO
Molecular Weight255.29 g/mol
Exact Mass255.11
IUPAC Name4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide
SMILESC#CC(C)(C)NC(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C16H14FNO/c1-4-16(2,3)18-15(19)13-9-10-14(17)12-8-6-5-7-11(12)13/h1,5-10H,2-3H3,(H,18,19)
InChIKeyPEQLYMBQCPJWIX-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide?
The IUPAC name of 4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide (CID 114088227) is 4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide.
What is the SMILES notation for 4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide?
The canonical SMILES for 4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide is C#CC(C)(C)NC(=O)c1ccc(F)c2ccccc12.
What is the InChIKey of 4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide?
The InChIKey is PEQLYMBQCPJWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO/c1-4-16(2,3)18-15(19)13-9-10-14(17)12-8-6-5-7-11(12)13/h1,5-10H,2-3H3,(H,18,19).
What are the key properties of 4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide?
4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide has a molecular weight of 255.29 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide is sourced from PubChem (CID 114088227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).