N-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide

C22H18F5NO — CID 141243421

IUPACN-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide
SMILESCC1C=CC=CC1(C)c1ccc(NC(=O)c2cccc(F)c2F)cc1C(F)(F)F
InChIInChI=1S/C22H18F5NO/c1-13-6-3-4-11-21(13,2)16-10-9-14(12-17(16)22(25,26)27)28-20(29)15-7-5-8-18(23)19(15)24/h3-13H,1-2H3,(H,28,29)
InChIKeyJQGNLAFMUADNSG-UHFFFAOYSA-N
MW407.38 g/mol
LogP6.26
Rot. Bonds3

About N-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide

N-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide (PubChem CID 141243421) has the molecular formula C22H18F5NO and a molecular weight of 407.38 g/mol. Its IUPAC name is N-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide.

Molecular Properties

Compound NameN-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide
PubChem CID141243421
Molecular FormulaC22H18F5NO
Molecular Weight407.38 g/mol
Exact Mass407.13
IUPAC NameN-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide
SMILESCC1C=CC=CC1(C)c1ccc(NC(=O)c2cccc(F)c2F)cc1C(F)(F)F
InChIInChI=1S/C22H18F5NO/c1-13-6-3-4-11-21(13,2)16-10-9-14(12-17(16)22(25,26)27)28-20(29)15-7-5-8-18(23)19(15)24/h3-13H,1-2H3,(H,28,29)
InChIKeyJQGNLAFMUADNSG-UHFFFAOYSA-N
XLogP6.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.38
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide with MolForge

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Related Compounds

2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24583903
N-(3,4-difluorophenyl)-2,3-difluorobenzamide
CID 62648495
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluorobenzamide
CID 110452028
2,3-difluoro-N-(3-fluoro-5-methylphenyl)benzamide
CID 79055067
2,3-difluoro-N-[4-[5-fluoro-2-(trifluoromethyl)indolizin-3-yl]phenyl]benzamide
CID 11487330
2,3-difluoro-N-[4-[2-(trifluoromethyl)indolizin-3-yl]phenyl]benzamide
CID 11235393
N-(3,5-dichlorophenyl)-2,3-difluorobenzamide
CID 62650988
2,5-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 28560319
N-(3-fluorophenyl)-2-(trifluoromethyl)benzamide
CID 139177364
N-[3-(1-aminoethyl)phenyl]-2,3-difluorobenzamide
CID 62650803
2,5-difluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24573056
N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 55765591

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide?
The IUPAC name of N-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide (CID 141243421) is N-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide.
What is the SMILES notation for N-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide?
The canonical SMILES for N-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide is CC1C=CC=CC1(C)c1ccc(NC(=O)c2cccc(F)c2F)cc1C(F)(F)F.
What is the InChIKey of N-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide?
The InChIKey is JQGNLAFMUADNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5NO/c1-13-6-3-4-11-21(13,2)16-10-9-14(12-17(16)22(25,26)27)28-20(29)15-7-5-8-18(23)19(15)24/h3-13H,1-2H3,(H,28,29).
What are the key properties of N-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide?
N-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide has a molecular weight of 407.38 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)phenyl]-2,3-difluorobenzamide is sourced from PubChem (CID 141243421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).