N-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide

C14H14FNO3 — CID 110486861

IUPACN-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cc2cc(F)ccc2oc1=O
InChIInChI=1S/C14H14FNO3/c1-14(2,3)16-12(17)10-7-8-6-9(15)4-5-11(8)19-13(10)18/h4-7H,1-3H3,(H,16,17)
InChIKeyYYRJXSBHEDLVPA-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.46
Rot. Bonds1

About N-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide

N-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide (PubChem CID 110486861) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is N-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide
PubChem CID110486861
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC NameN-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cc2cc(F)ccc2oc1=O
InChIInChI=1S/C14H14FNO3/c1-14(2,3)16-12(17)10-7-8-6-9(15)4-5-11(8)19-13(10)18/h4-7H,1-3H3,(H,16,17)
InChIKeyYYRJXSBHEDLVPA-UHFFFAOYSA-N
XLogP2.46
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
N-ethyl-6-fluoro-2-oxochromene-3-carboxamide
CID 110486838
6-fluoro-N,N-dimethyl-2-oxochromene-3-carboxamide
CID 110486839
N-[2-acetamido-5-(trifluoromethyl)phenyl]-6-fluoro-2-oxochromene-3-carboxamide
CID 91643379
N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
CID 5263306
2-amino-N-tert-butyl-5-fluorobenzamide
CID 43132548
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
6-bromo-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 2484379
N-tert-butyl-5-fluoro-2-(2,2,2-trifluoroethyl)benzamide
CID 138963598
N-cyclopropyl-7-fluoro-2-oxochromene-3-carboxamide
CID 110486348
5-amino-N-tert-butyl-1-benzofuran-2-carboxamide
CID 61092383
N-(2,6-difluorophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 4059771

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide?
The IUPAC name of N-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide (CID 110486861) is N-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide is CC(C)(C)NC(=O)c1cc2cc(F)ccc2oc1=O.
What is the InChIKey of N-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide?
The InChIKey is YYRJXSBHEDLVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-14(2,3)16-12(17)10-7-8-6-9(15)4-5-11(8)19-13(10)18/h4-7H,1-3H3,(H,16,17).
What are the key properties of N-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide?
N-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide has a molecular weight of 263.27 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-fluoro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 110486861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).