N-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide

C11H16FNO — CID 19418905

IUPACN-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide
SMILESCC(C)(C)NC(=O)C1(F)C=CC=CC1
InChIInChI=1S/C11H16FNO/c1-10(2,3)13-9(14)11(12)7-5-4-6-8-11/h4-7H,8H2,1-3H3,(H,13,14)
InChIKeyAPIAGYNWLLLSSN-UHFFFAOYSA-N
MW197.25 g/mol
LogP2.13
Rot. Bonds1

About N-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide

N-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide (PubChem CID 19418905) has the molecular formula C11H16FNO and a molecular weight of 197.25 g/mol. Its IUPAC name is N-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide
PubChem CID19418905
Molecular FormulaC11H16FNO
Molecular Weight197.25 g/mol
Exact Mass197.12
IUPAC NameN-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide
SMILESCC(C)(C)NC(=O)C1(F)C=CC=CC1
InChIInChI=1S/C11H16FNO/c1-10(2,3)13-9(14)11(12)7-5-4-6-8-11/h4-7H,8H2,1-3H3,(H,13,14)
InChIKeyAPIAGYNWLLLSSN-UHFFFAOYSA-N
XLogP2.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide (CID 19418905) is N-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide is CC(C)(C)NC(=O)C1(F)C=CC=CC1.
What is the InChIKey of N-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide?
The InChIKey is APIAGYNWLLLSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO/c1-10(2,3)13-9(14)11(12)7-5-4-6-8-11/h4-7H,8H2,1-3H3,(H,13,14).
What are the key properties of N-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide?
N-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 197.25 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 19418905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).