4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide

C17H16F3NO2 — CID 162134350

IUPAC4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Oc2ccc(C(C)(F)F)cc2)c(F)c1
InChIInChI=1S/C17H16F3NO2/c1-17(19,20)12-5-7-13(8-6-12)23-15-9-4-11(10-14(15)18)16(22)21(2)3/h4-10H,1-3H3
InChIKeyZJBMZVOVQXTXAF-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.43
Rot. Bonds4

About 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide

4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide (PubChem CID 162134350) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide
PubChem CID162134350
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Oc2ccc(C(C)(F)F)cc2)c(F)c1
InChIInChI=1S/C17H16F3NO2/c1-17(19,20)12-5-7-13(8-6-12)23-15-9-4-11(10-14(15)18)16(22)21(2)3/h4-10H,1-3H3
InChIKeyZJBMZVOVQXTXAF-UHFFFAOYSA-N
XLogP4.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-tert-butylphenoxy)-3-fluoro-N,N-dimethylbenzamide
CID 146306005
ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate
CID 142415329
3-fluoro-N,N-dimethyl-4-[4-[1-(trifluoromethyl)cyclopropyl]phenoxy]benzamide
CID 142415050
1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 142414912
4-(4-cycloheptylphenoxy)-3-fluoro-N,N-dimethylbenzamide
CID 142415067
3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
CID 146305965
3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
CID 158189564
methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415335
3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzamide
CID 146305959
1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one
CID 162250472
4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]-N,N-dimethylbenzamide
CID 161222669
1-(4-tert-butylphenoxy)-2,4-difluorobenzene
CID 70799684

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide (CID 162134350) is 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Oc2ccc(C(C)(F)F)cc2)c(F)c1.
What is the InChIKey of 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide?
The InChIKey is ZJBMZVOVQXTXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-17(19,20)12-5-7-13(8-6-12)23-15-9-4-11(10-14(15)18)16(22)21(2)3/h4-10H,1-3H3.
What are the key properties of 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide?
4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide has a molecular weight of 323.31 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 162134350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).