N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide

C18H13ClF4N2O3 — CID 24808425

IUPACN-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C#N)(COc1cc(F)ccc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H13ClF4N2O3/c1-17(9-24,10-27-15-8-12(20)4-7-14(15)19)25-16(26)11-2-5-13(6-3-11)28-18(21,22)23/h2-8H,10H2,1H3,(H,25,26)
InChIKeyFRLXTOYZLVOKTI-UHFFFAOYSA-N
MW416.76 g/mol
LogP4.47
Rot. Bonds6

About N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide

N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 24808425) has the molecular formula C18H13ClF4N2O3 and a molecular weight of 416.76 g/mol. Its IUPAC name is N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID24808425
Molecular FormulaC18H13ClF4N2O3
Molecular Weight416.76 g/mol
Exact Mass416.06
IUPAC NameN-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C#N)(COc1cc(F)ccc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H13ClF4N2O3/c1-17(9-24,10-27-15-8-12(20)4-7-14(15)19)25-16(26)11-2-5-13(6-3-11)28-18(21,22)23/h2-8H,10H2,1H3,(H,25,26)
InChIKeyFRLXTOYZLVOKTI-UHFFFAOYSA-N
XLogP4.47
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.76
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 88879523
N-[2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 90459091
N-[(2R)-2-cyano-1-(3-hydroxy-2-propylphenoxy)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672749
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11201492
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 11338760
N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 140526805
N-[2-cyano-1-(5,7-dichloroindazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 66620904
N-[(2S)-2-cyano-1-[3-[(2R)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672730
N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672732
N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 25122294
N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 86304856

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide (CID 24808425) is N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide is CC(C#N)(COc1cc(F)ccc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is FRLXTOYZLVOKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N2O3/c1-17(9-24,10-27-15-8-12(20)4-7-14(15)19)25-16(26)11-2-5-13(6-3-11)28-18(21,22)23/h2-8H,10H2,1H3,(H,25,26).
What are the key properties of N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 416.76 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 24808425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).