N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide

C17H13BrClF3N2O2 — CID 2481997

IUPACN-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide
SMILESO=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C17H13BrClF3N2O2/c18-13-6-5-10(9-12(13)17(20,21)22)24-15(25)7-8-23-16(26)11-3-1-2-4-14(11)19/h1-6,9H,7-8H2,(H,23,26)(H,24,25)
InChIKeySCFUXYGOTDGMAV-UHFFFAOYSA-N
MW449.65 g/mol
LogP4.88
Rot. Bonds5

About N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide

N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide (PubChem CID 2481997) has the molecular formula C17H13BrClF3N2O2 and a molecular weight of 449.65 g/mol. Its IUPAC name is N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide
PubChem CID2481997
Molecular FormulaC17H13BrClF3N2O2
Molecular Weight449.65 g/mol
Exact Mass447.98
IUPAC NameN-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide
SMILESO=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C17H13BrClF3N2O2/c18-13-6-5-10(9-12(13)17(20,21)22)24-15(25)7-8-23-16(26)11-3-1-2-4-14(11)19/h1-6,9H,7-8H2,(H,23,26)(H,24,25)
InChIKeySCFUXYGOTDGMAV-UHFFFAOYSA-N
XLogP4.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.65
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide?
The IUPAC name of N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide (CID 2481997) is N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide.
What is the SMILES notation for N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide?
The canonical SMILES for N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide is O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide?
The InChIKey is SCFUXYGOTDGMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClF3N2O2/c18-13-6-5-10(9-12(13)17(20,21)22)24-15(25)7-8-23-16(26)11-3-1-2-4-14(11)19/h1-6,9H,7-8H2,(H,23,26)(H,24,25).
What are the key properties of N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide?
N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide has a molecular weight of 449.65 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-chlorobenzamide is sourced from PubChem (CID 2481997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).