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

C14H19Cl3N2O — CID 812854

IUPACN-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@@H](NC(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O/c1-9-7-5-6-8-10(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
InChIKeyJUTGVENKSWWTSC-LBPRGKRZSA-N
MW337.68 g/mol
LogP3.81
Rot. Bonds3

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

N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide (PubChem CID 812854) 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]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide
PubChem CID812854
Molecular FormulaC14H19Cl3N2O
Molecular Weight337.68 g/mol
Exact Mass336.06
IUPAC NameN-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@@H](NC(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O/c1-9-7-5-6-8-10(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
InChIKeyJUTGVENKSWWTSC-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

2-methyl-N-[(1R)-2,2,2-trichloro-1-(3-chloroanilino)ethyl]benzamide
CID 7024765
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide
CID 92846944
2-methyl-N-[2,2,2-trichloro-1-(2-fluoroanilino)ethyl]benzamide
CID 2843811
2-methyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2829994
2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide
CID 2135183
2-methyl-N-[2,2,2-trichloro-1-[(2-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829996
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-2-methylbenzamide
CID 51940796
ethane;2-methyl-N-propan-2-ylbenzamide
CID 164554205
2-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 681346
2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1099742
2-methyl-N-[2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 3104208
N-[(1R)-1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1336841

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide?
The IUPAC name of N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide (CID 812854) is N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide?
The canonical SMILES for N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@@H](NC(C)(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-methylbenzamide?
The InChIKey is JUTGVENKSWWTSC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19Cl3N2O/c1-9-7-5-6-8-10(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]-2-methylbenzamide?
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-2-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]-2-methylbenzamide is sourced from PubChem (CID 812854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).