N-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

C18H13ClF3NO2 — CID 2219565

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)oc2c1
InChIInChI=1S/C18H13ClF3NO2/c1-9-3-5-12-10(2)16(25-15(12)7-9)17(24)23-14-8-11(18(20,21)22)4-6-13(14)19/h3-8H,1-2H3,(H,23,24)
InChIKeyROUAIFXXCXHYFO-UHFFFAOYSA-N
MW367.75 g/mol
LogP5.97
Rot. Bonds2

About N-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 2219565) has the molecular formula C18H13ClF3NO2 and a molecular weight of 367.75 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
PubChem CID2219565
Molecular FormulaC18H13ClF3NO2
Molecular Weight367.75 g/mol
Exact Mass367.06
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)oc2c1
InChIInChI=1S/C18H13ClF3NO2/c1-9-3-5-12-10(2)16(25-15(12)7-9)17(24)23-14-8-11(18(20,21)22)4-6-13(14)19/h3-8H,1-2H3,(H,23,24)
InChIKeyROUAIFXXCXHYFO-UHFFFAOYSA-N
XLogP5.97
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.75
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide (CID 2219565) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide is Cc1ccc2c(C)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)oc2c1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is ROUAIFXXCXHYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO2/c1-9-3-5-12-10(2)16(25-15(12)7-9)17(24)23-14-8-11(18(20,21)22)4-6-13(14)19/h3-8H,1-2H3,(H,23,24).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 367.75 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-3,6-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2219565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).