4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide

C11H13F3N2O2 — CID 118271432

IUPAC4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide
SMILESNC(=O)C1=CCC(CCC(F)(F)F)(C(N)=O)C=C1
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)6-5-10(9(16)18)3-1-7(2-4-10)8(15)17/h1-3H,4-6H2,(H2,15,17)(H2,16,18)
InChIKeyGIAHBWWZVVULBC-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.17
Rot. Bonds4

About 4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide

4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide (PubChem CID 118271432) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide
PubChem CID118271432
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide
SMILESNC(=O)C1=CCC(CCC(F)(F)F)(C(N)=O)C=C1
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)6-5-10(9(16)18)3-1-7(2-4-10)8(15)17/h1-3H,4-6H2,(H2,15,17)(H2,16,18)
InChIKeyGIAHBWWZVVULBC-UHFFFAOYSA-N
XLogP1.17
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Metatoluendiamid
CID 66586896
6-Fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 59865792
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-(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
6-(Trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 144559115
4-(2,2,2-Trifluoroethyl)cyclohexa-1,5-diene-1,4-dicarboxamide
CID 154185114
5-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)cyclohexa-1,3-diene-1,3,5-tricarboxamide
CID 162620275
3-(Difluoromethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 163672094
(5R)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 169846981
1-(Trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxamide
CID 172766240

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide?
The IUPAC name of 4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide (CID 118271432) is 4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide.
What is the SMILES notation for 4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide?
The canonical SMILES for 4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide is NC(=O)C1=CCC(CCC(F)(F)F)(C(N)=O)C=C1.
What is the InChIKey of 4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide?
The InChIKey is GIAHBWWZVVULBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c12-11(13,14)6-5-10(9(16)18)3-1-7(2-4-10)8(15)17/h1-3H,4-6H2,(H2,15,17)(H2,16,18).
What are the key properties of 4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide?
4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide has a molecular weight of 262.23 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropyl)cyclohexa-1,5-diene-1,4-dicarboxamide is sourced from PubChem (CID 118271432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).