4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide

C17H21BrFNO — CID 91122628

IUPAC4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide
SMILESCC(C)(C)C1=CCCC(NC(=O)C2C=CC(Br)=CC2F)=C1
InChIInChI=1S/C17H21BrFNO/c1-17(2,3)11-5-4-6-13(9-11)20-16(21)14-8-7-12(18)10-15(14)19/h5,7-10,14-15H,4,6H2,1-3H3,(H,20,21)
InChIKeyQCZWPMSGOYZYNX-UHFFFAOYSA-N
MW354.26 g/mol
LogP4.56
Rot. Bonds2

About 4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide

4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide (PubChem CID 91122628) has the molecular formula C17H21BrFNO and a molecular weight of 354.26 g/mol. Its IUPAC name is 4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide
PubChem CID91122628
Molecular FormulaC17H21BrFNO
Molecular Weight354.26 g/mol
Exact Mass353.08
IUPAC Name4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide
SMILESCC(C)(C)C1=CCCC(NC(=O)C2C=CC(Br)=CC2F)=C1
InChIInChI=1S/C17H21BrFNO/c1-17(2,3)11-5-4-6-13(9-11)20-16(21)14-8-7-12(18)10-15(14)19/h5,7-10,14-15H,4,6H2,1-3H3,(H,20,21)
InChIKeyQCZWPMSGOYZYNX-UHFFFAOYSA-N
XLogP4.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide
CID 163411039

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide (CID 91122628) is 4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide is CC(C)(C)C1=CCCC(NC(=O)C2C=CC(Br)=CC2F)=C1.
What is the InChIKey of 4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The InChIKey is QCZWPMSGOYZYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO/c1-17(2,3)11-5-4-6-13(9-11)20-16(21)14-8-7-12(18)10-15(14)19/h5,7-10,14-15H,4,6H2,1-3H3,(H,20,21).
What are the key properties of 4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide?
4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 354.26 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-fluorocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 91122628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).