2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide

C18H17ClF3N3O4 — CID 24682270

IUPAC2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCN(CC(=O)NCc1ccccc1OC(F)(F)F)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H17ClF3N3O4/c1-24(10-13-8-14(25(27)28)6-7-15(13)19)11-17(26)23-9-12-4-2-3-5-16(12)29-18(20,21)22/h2-8H,9-11H2,1H3,(H,23,26)
InChIKeyRKWJDFUEGWPKQF-UHFFFAOYSA-N
MW431.80 g/mol
LogP3.89
Rot. Bonds8

About 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 24682270) has the molecular formula C18H17ClF3N3O4 and a molecular weight of 431.80 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID24682270
Molecular FormulaC18H17ClF3N3O4
Molecular Weight431.80 g/mol
Exact Mass431.09
IUPAC Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCN(CC(=O)NCc1ccccc1OC(F)(F)F)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H17ClF3N3O4/c1-24(10-13-8-14(25(27)28)6-7-15(13)19)11-17(26)23-9-12-4-2-3-5-16(12)29-18(20,21)22/h2-8H,9-11H2,1H3,(H,23,26)
InChIKeyRKWJDFUEGWPKQF-UHFFFAOYSA-N
XLogP3.89
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.80
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 24566367
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 17407249
2-[methyl-[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]amino]-N-propylacetamide
CID 24566510
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 24568076
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 24682249
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9057976
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40881761
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24682256
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 24682232
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 38512223

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide (CID 24682270) is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide is CN(CC(=O)NCc1ccccc1OC(F)(F)F)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is RKWJDFUEGWPKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O4/c1-24(10-13-8-14(25(27)28)6-7-15(13)19)11-17(26)23-9-12-4-2-3-5-16(12)29-18(20,21)22/h2-8H,9-11H2,1H3,(H,23,26).
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 431.80 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 24682270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).