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

C20H15F8NO2 — CID 91730968

IUPACN-butyl-2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1cccc(C(F)(F)F)c1F)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C20H15F8NO2/c1-2-3-10-29(17(30)11-6-4-8-13(15(11)21)19(23,24)25)18(31)12-7-5-9-14(16(12)22)20(26,27)28/h4-9H,2-3,10H2,1H3
InChIKeyHHQPLRFAYZHQBL-UHFFFAOYSA-N
MW453.33 g/mol
LogP6.09
Rot. Bonds5

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

N-butyl-2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide (PubChem CID 91730968) has the molecular formula C20H15F8NO2 and a molecular weight of 453.33 g/mol. Its IUPAC name is N-butyl-2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-butyl-2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide
PubChem CID91730968
Molecular FormulaC20H15F8NO2
Molecular Weight453.33 g/mol
Exact Mass453.10
IUPAC NameN-butyl-2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide
SMILESCCCCN(C(=O)c1cccc(C(F)(F)F)c1F)C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C20H15F8NO2/c1-2-3-10-29(17(30)11-6-4-8-13(15(11)21)19(23,24)25)18(31)12-7-5-9-14(16(12)22)20(26,27)28/h4-9H,2-3,10H2,1H3
InChIKeyHHQPLRFAYZHQBL-UHFFFAOYSA-N
XLogP6.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-m-toluamide
CID 4284
N,N-Diethylbenzamide
CID 15542
1-(3,4-Difluorobenzoyl)-4-methylpiperazine
CID 550711
N,N-Dibenzylbenzamide
CID 101312
4-Benzyl-1-(3-methylbenzoyl)piperidine
CID 1378917
1-(2,6-Difluorobenzoyl)pyrrolidine
CID 588246
3-methyl-N-(2-phenylethyl)benzamide
CID 723531
N,N-dicyclohexyl-2,6-difluorobenzamide
CID 875986
Benzamide, N,N,3-trimethyl-
CID 81351
N,N-Dimethyl-p-trifluorobenzamide
CID 141240
(4-Benzylpiperidin-1-yl)(2-fluorophenyl)methanone
CID 667749
4-benzoyl-N,N-diethylbenzamide
CID 755990

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-butyl-2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide (CID 91730968) is N-butyl-2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-butyl-2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-butyl-2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide is CCCCN(C(=O)c1cccc(C(F)(F)F)c1F)C(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of N-butyl-2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HHQPLRFAYZHQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F8NO2/c1-2-3-10-29(17(30)11-6-4-8-13(15(11)21)19(23,24)25)18(31)12-7-5-9-14(16(12)22)20(26,27)28/h4-9H,2-3,10H2,1H3.
What are the key properties of N-butyl-2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide?
N-butyl-2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide has a molecular weight of 453.33 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-fluoro-N-[2-fluoro-3-(trifluoromethyl)benzoyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 91730968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).