methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate

C11H13Cl3N2O2 — CID 901830

IUPACmethyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate
SMILESCOC(=O)N[C@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H13Cl3N2O2/c1-7-3-5-8(6-4-7)15-9(11(12,13)14)16-10(17)18-2/h3-6,9,15H,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyFFKVQADMJIDFLX-VIFPVBQESA-N
MW311.60 g/mol
LogP3.46
Rot. Bonds3

About methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate

methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate (PubChem CID 901830) has the molecular formula C11H13Cl3N2O2 and a molecular weight of 311.60 g/mol. Its IUPAC name is methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate
PubChem CID901830
Molecular FormulaC11H13Cl3N2O2
Molecular Weight311.60 g/mol
Exact Mass310.00
IUPAC Namemethyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate
SMILESCOC(=O)N[C@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H13Cl3N2O2/c1-7-3-5-8(6-4-7)15-9(11(12,13)14)16-10(17)18-2/h3-6,9,15H,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyFFKVQADMJIDFLX-VIFPVBQESA-N
XLogP3.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.60
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 1106942
methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate
CID 2301603
2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381280
2-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381279
2-methoxy-N-[2,2,2-trichloro-1-(3-methylanilino)ethyl]benzamide
CID 3092691
dimethyl 2-(4-methylanilino)propanedioate
CID 13331494
2-methoxy-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
CID 7060127
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
1-[(1R)-1-anilino-2,2,2-trichloroethyl]-3-phenylurea
CID 1381267
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide
CID 92846944
3,4-dimethoxy-N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 2887409

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate (CID 901830) is methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate is COC(=O)N[C@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate?
The InChIKey is FFKVQADMJIDFLX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13Cl3N2O2/c1-7-3-5-8(6-4-7)15-9(11(12,13)14)16-10(17)18-2/h3-6,9,15H,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate?
methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate has a molecular weight of 311.60 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]carbamate is sourced from PubChem (CID 901830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).