3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide

C15H15Cl3F3NO — CID 23550324

IUPAC3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(C(F)(F)F)CC(C)(Cl)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H15Cl3F3NO/c1-8(10-4-3-9(16)5-11(10)17)22-12(23)14(15(19,20)21)6-13(2,18)7-14/h3-5,8H,6-7H2,1-2H3,(H,22,23)/t8-,13?,14?/m1/s1
InChIKeyXRTYAOFTVIHRLN-UWEQVVMYSA-N
MW388.64 g/mol
LogP5.51
Rot. Bonds3

About 3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide

3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide (PubChem CID 23550324) has the molecular formula C15H15Cl3F3NO and a molecular weight of 388.64 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide
PubChem CID23550324
Molecular FormulaC15H15Cl3F3NO
Molecular Weight388.64 g/mol
Exact Mass387.02
IUPAC Name3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(C(F)(F)F)CC(C)(Cl)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H15Cl3F3NO/c1-8(10-4-3-9(16)5-11(10)17)22-12(23)14(15(19,20)21)6-13(2,18)7-14/h3-5,8H,6-7H2,1-2H3,(H,22,23)/t8-,13?,14?/m1/s1
InChIKeyXRTYAOFTVIHRLN-UWEQVVMYSA-N
XLogP5.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide?
The IUPAC name of 3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide (CID 23550324) is 3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide is C[C@@H](NC(=O)C1(C(F)(F)F)CC(C)(Cl)C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide?
The InChIKey is XRTYAOFTVIHRLN-UWEQVVMYSA-N. The full InChI is InChI=1S/C15H15Cl3F3NO/c1-8(10-4-3-9(16)5-11(10)17)22-12(23)14(15(19,20)21)6-13(2,18)7-14/h3-5,8H,6-7H2,1-2H3,(H,22,23)/t8-,13?,14?/m1/s1.
What are the key properties of 3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide?
3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 388.64 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-1-(trifluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 23550324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).