N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide

C19H13ClF3N3O2 — CID 11338760

IUPACN-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCC(C#N)(COc1ccc(C#N)cc1Cl)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13ClF3N3O2/c1-18(10-25,11-28-16-7-2-12(9-24)8-15(16)20)26-17(27)13-3-5-14(6-4-13)19(21,22)23/h2-8H,11H2,1H3,(H,26,27)
InChIKeyNWAOFGQOURQFCJ-UHFFFAOYSA-N
MW407.78 g/mol
LogP4.32
Rot. Bonds5

About N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide

N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 11338760) has the molecular formula C19H13ClF3N3O2 and a molecular weight of 407.78 g/mol. Its IUPAC name is N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID11338760
Molecular FormulaC19H13ClF3N3O2
Molecular Weight407.78 g/mol
Exact Mass407.06
IUPAC NameN-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCC(C#N)(COc1ccc(C#N)cc1Cl)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13ClF3N3O2/c1-18(10-25,11-28-16-7-2-12(9-24)8-15(16)20)26-17(27)13-3-5-14(6-4-13)19(21,22)23/h2-8H,11H2,1H3,(H,26,27)
InChIKeyNWAOFGQOURQFCJ-UHFFFAOYSA-N
XLogP4.32
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118320
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118321
N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 88879523
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11201492
N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 25004168
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 140526805
N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11454275
N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide
CID 10225960
N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 71549849
N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 87383419
N-[2-cyano-1-[4-(trifluoromethyl)phenoxy]propan-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 91283342

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide (CID 11338760) is N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide is CC(C#N)(COc1ccc(C#N)cc1Cl)NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is NWAOFGQOURQFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2/c1-18(10-25,11-28-16-7-2-12(9-24)8-15(16)20)26-17(27)13-3-5-14(6-4-13)19(21,22)23/h2-8H,11H2,1H3,(H,26,27).
What are the key properties of N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide?
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 407.78 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11338760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).