1,4-difluorocyclohexa-2,4-diene-1-carboxamide

C7H7F2NO — CID 151722609

IUPAC1,4-difluorocyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1(F)C=CC(F)=CC1
InChIInChI=1S/C7H7F2NO/c8-5-1-3-7(9,4-2-5)6(10)11/h1-3H,4H2,(H2,10,11)
InChIKeyRIWZCCZJFGMLQJ-UHFFFAOYSA-N
MW159.13 g/mol
LogP0.99
Rot. Bonds1

About 1,4-difluorocyclohexa-2,4-diene-1-carboxamide

1,4-difluorocyclohexa-2,4-diene-1-carboxamide (PubChem CID 151722609) has the molecular formula C7H7F2NO and a molecular weight of 159.13 g/mol. Its IUPAC name is 1,4-difluorocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name1,4-difluorocyclohexa-2,4-diene-1-carboxamide
PubChem CID151722609
Molecular FormulaC7H7F2NO
Molecular Weight159.13 g/mol
Exact Mass159.05
IUPAC Name1,4-difluorocyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1(F)C=CC(F)=CC1
InChIInChI=1S/C7H7F2NO/c8-5-1-3-7(9,4-2-5)6(10)11/h1-3H,4H2,(H2,10,11)
InChIKeyRIWZCCZJFGMLQJ-UHFFFAOYSA-N
XLogP0.99
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.13
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-difluorocyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 1,4-difluorocyclohexa-2,4-diene-1-carboxamide (CID 151722609) is 1,4-difluorocyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 1,4-difluorocyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 1,4-difluorocyclohexa-2,4-diene-1-carboxamide is NC(=O)C1(F)C=CC(F)=CC1.
What is the InChIKey of 1,4-difluorocyclohexa-2,4-diene-1-carboxamide?
The InChIKey is RIWZCCZJFGMLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO/c8-5-1-3-7(9,4-2-5)6(10)11/h1-3H,4H2,(H2,10,11).
What are the key properties of 1,4-difluorocyclohexa-2,4-diene-1-carboxamide?
1,4-difluorocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 159.13 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluorocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 151722609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).