benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide

C21H14Cl2F3NO5 — CID 175542248

IUPACbenzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESNC(=O)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C14H8Cl2F3NO3.C7H6O2/c15-10-5-9(13(20)21)12(6-11(10)16)22-7-1-3-8(4-2-7)23-14(17,18)19;8-7(9)6-4-2-1-3-5-6/h1-6H,(H2,20,21);1-5H,(H,8,9)
InChIKeySPAPOEGMCKFFQT-UHFFFAOYSA-N
MW488.25 g/mol
LogP6.17
Rot. Bonds5

About benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide

benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide (PubChem CID 175542248) has the molecular formula C21H14Cl2F3NO5 and a molecular weight of 488.25 g/mol. Its IUPAC name is benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide.

Molecular Properties

Compound Namebenzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide
PubChem CID175542248
Molecular FormulaC21H14Cl2F3NO5
Molecular Weight488.25 g/mol
Exact Mass487.02
IUPAC Namebenzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESNC(=O)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C14H8Cl2F3NO3.C7H6O2/c15-10-5-9(13(20)21)12(6-11(10)16)22-7-1-3-8(4-2-7)23-14(17,18)19;8-7(9)6-4-2-1-3-5-6/h1-6H,(H2,20,21);1-5H,(H,8,9)
InChIKeySPAPOEGMCKFFQT-UHFFFAOYSA-N
XLogP6.17
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.25
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
2-chloro-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 134626175
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
2-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide
CID 69477182
4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320453
4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
CID 70204414
benzoic acid;2-phenoxybenzoic acid
CID 160712085
2-fluoro-3-phenoxybenzamide
CID 58104414
[2-amino-5-(trifluoromethoxy)phenyl]-phenylmethanone
CID 767339
2-[4-(trifluoromethoxy)phenoxy]phenol
CID 19755907
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
2-chlorobenzamide;4-hydroxybenzoic acid
CID 174910678

Frequently Asked Questions

What is the IUPAC name of benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The IUPAC name of benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide (CID 175542248) is benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide.
What is the SMILES notation for benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The canonical SMILES for benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide is NC(=O)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)cc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The InChIKey is SPAPOEGMCKFFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F3NO3.C7H6O2/c15-10-5-9(13(20)21)12(6-11(10)16)22-7-1-3-8(4-2-7)23-14(17,18)19;8-7(9)6-4-2-1-3-5-6/h1-6H,(H2,20,21);1-5H,(H,8,9).
What are the key properties of benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide?
benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide has a molecular weight of 488.25 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide is sourced from PubChem (CID 175542248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).