N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide

C14H19Cl3N2O — CID 92846944

IUPACN-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](NC(C)(C)C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H19Cl3N2O/c1-9-5-7-10(8-6-9)11(20)18-12(14(15,16)17)19-13(2,3)4/h5-8,12,19H,1-4H3,(H,18,20)/t12-/m0/s1
InChIKeyOOCHLLKIPZMYMU-LBPRGKRZSA-N
MW337.68 g/mol
LogP3.81
Rot. Bonds3

About N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide

N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide (PubChem CID 92846944) has the molecular formula C14H19Cl3N2O and a molecular weight of 337.68 g/mol. Its IUPAC name is N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide
PubChem CID92846944
Molecular FormulaC14H19Cl3N2O
Molecular Weight337.68 g/mol
Exact Mass336.06
IUPAC NameN-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](NC(C)(C)C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H19Cl3N2O/c1-9-5-7-10(8-6-9)11(20)18-12(14(15,16)17)19-13(2,3)4/h5-8,12,19H,1-4H3,(H,18,20)/t12-/m0/s1
InChIKeyOOCHLLKIPZMYMU-LBPRGKRZSA-N
XLogP3.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.68
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 3090269
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide
CID 812854
4-methyl-N-[(1R)-2,2,2-trichloro-1-(2-fluoroanilino)ethyl]benzamide
CID 1379540
4-methyl-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 2872694
4-methyl-N-[(1R)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide
CID 30467509
4-methyl-N-[2,2,2-trichloro-1-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 2843465
4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 2131109
methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7452073
4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide
CID 904082
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380061
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2305777

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide?
The IUPAC name of N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide (CID 92846944) is N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](NC(C)(C)C)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide?
The InChIKey is OOCHLLKIPZMYMU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19Cl3N2O/c1-9-5-7-10(8-6-9)11(20)18-12(14(15,16)17)19-13(2,3)4/h5-8,12,19H,1-4H3,(H,18,20)/t12-/m0/s1.
What are the key properties of N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide?
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide has a molecular weight of 337.68 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide is sourced from PubChem (CID 92846944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).