1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone

C8H6F5NO — CID 23171158

IUPAC1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone
SMILESNC1C=CC(F)=CC1(F)C(=O)C(F)(F)F
InChIInChI=1S/C8H6F5NO/c9-4-1-2-5(14)7(10,3-4)6(15)8(11,12)13/h1-3,5H,14H2
InChIKeyVCLHECYDAPOIRM-UHFFFAOYSA-N
MW227.13 g/mol
LogP1.58
Rot. Bonds1

About 1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone

1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone (PubChem CID 23171158) has the molecular formula C8H6F5NO and a molecular weight of 227.13 g/mol. Its IUPAC name is 1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone
PubChem CID23171158
Molecular FormulaC8H6F5NO
Molecular Weight227.13 g/mol
Exact Mass227.04
IUPAC Name1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone
SMILESNC1C=CC(F)=CC1(F)C(=O)C(F)(F)F
InChIInChI=1S/C8H6F5NO/c9-4-1-2-5(14)7(10,3-4)6(15)8(11,12)13/h1-3,5H,14H2
InChIKeyVCLHECYDAPOIRM-UHFFFAOYSA-N
XLogP1.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone (CID 23171158) is 1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone is NC1C=CC(F)=CC1(F)C(=O)C(F)(F)F.
What is the InChIKey of 1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is VCLHECYDAPOIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F5NO/c9-4-1-2-5(14)7(10,3-4)6(15)8(11,12)13/h1-3,5H,14H2.
What are the key properties of 1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone?
1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 227.13 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1,3-difluorocyclohexa-2,4-dien-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 23171158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).