5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide

C12H10F7N3O3 — CID 162620275

IUPAC5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide
SMILESNC(=O)C1=CC(C(N)=O)(C(F)(C(F)(F)F)C(F)(F)F)CC(C(N)=O)=C1
InChIInChI=1S/C12H10F7N3O3/c13-10(11(14,15)16,12(17,18)19)9(8(22)25)2-4(6(20)23)1-5(3-9)7(21)24/h1-2H,3H2,(H2,20,23)(H2,21,24)(H2,22,25)
InChIKeyWFICZYJSEGXRJL-UHFFFAOYSA-N
MW377.22 g/mol
LogP0.52
Rot. Bonds4

About 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide

5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide (PubChem CID 162620275) has the molecular formula C12H10F7N3O3 and a molecular weight of 377.22 g/mol. Its IUPAC name is 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide
PubChem CID162620275
Molecular FormulaC12H10F7N3O3
Molecular Weight377.22 g/mol
Exact Mass377.06
IUPAC Name5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide
SMILESNC(=O)C1=CC(C(N)=O)(C(F)(C(F)(F)F)C(F)(F)F)CC(C(N)=O)=C1
InChIInChI=1S/C12H10F7N3O3/c13-10(11(14,15)16,12(17,18)19)9(8(22)25)2-4(6(20)23)1-5(3-9)7(21)24/h1-2H,3H2,(H2,20,23)(H2,21,24)(H2,22,25)
InChIKeyWFICZYJSEGXRJL-UHFFFAOYSA-N
XLogP0.52
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-Diethyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 69636436
5,6-Dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 118163859
4-(3,3,3-Trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide
CID 118271432
4-(Trifluoromethyl)-2-[1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1,4-dicarboxamide
CID 142707758
5-Ethenyl-5-formyl-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 142796155
1-(Trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide
CID 172766240
1-(2,2,2-Trifluoroethyl)cyclohexa-3,5-diene-1,3-dicarboxamide
CID 175781339
1-Ethyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 152748812
5-Methyl-1-propan-2-ylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 152767185
5-Propylcyclohexa-1,3-diene-1,3,5-tricarboxamide
CID 153712595
1-Ethylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 154327658

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide?
The IUPAC name of 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide (CID 162620275) is 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide.
What is the SMILES notation for 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide?
The canonical SMILES for 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide is NC(=O)C1=CC(C(N)=O)(C(F)(C(F)(F)F)C(F)(F)F)CC(C(N)=O)=C1.
What is the InChIKey of 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide?
The InChIKey is WFICZYJSEGXRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F7N3O3/c13-10(11(14,15)16,12(17,18)19)9(8(22)25)2-4(6(20)23)1-5(3-9)7(21)24/h1-2H,3H2,(H2,20,23)(H2,21,24)(H2,22,25).
What are the key properties of 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide?
5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide has a molecular weight of 377.22 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide is sourced from PubChem (CID 162620275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).