2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide

C19H13F8NO2 — CID 91730967

IUPAC2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide
SMILESCCCN(C(=O)c1cccc(C(F)(F)F)c1F)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C19H13F8NO2/c1-2-9-28(16(29)10-5-3-7-12(14(10)20)18(22,23)24)17(30)11-6-4-8-13(15(11)21)19(25,26)27/h3-8H,2,9H2,1H3
InChIKeyKYBQGARLXBDTQQ-UHFFFAOYSA-N
MW439.30 g/mol
LogP5.70
Rot. Bonds4

About 2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide

2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide (PubChem CID 91730967) has the molecular formula C19H13F8NO2 and a molecular weight of 439.30 g/mol. Its IUPAC name is 2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide
PubChem CID91730967
Molecular FormulaC19H13F8NO2
Molecular Weight439.30 g/mol
Exact Mass439.08
IUPAC Name2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide
SMILESCCCN(C(=O)c1cccc(C(F)(F)F)c1F)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C19H13F8NO2/c1-2-9-28(16(29)10-5-3-7-12(14(10)20)18(22,23)24)17(30)11-6-4-8-13(15(11)21)19(25,26)27/h3-8H,2,9H2,1H3
InChIKeyKYBQGARLXBDTQQ-UHFFFAOYSA-N
XLogP5.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.30
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide (CID 91730967) is 2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide is CCCN(C(=O)c1cccc(C(F)(F)F)c1F)C(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide?
The InChIKey is KYBQGARLXBDTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F8NO2/c1-2-9-28(16(29)10-5-3-7-12(14(10)20)18(22,23)24)17(30)11-6-4-8-13(15(11)21)19(25,26)27/h3-8H,2,9H2,1H3.
What are the key properties of 2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide?
2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide has a molecular weight of 439.30 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-N-propyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 91730967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).