N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide

C14H19Cl3N2O — CID 31725847

IUPACN-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide
SMILESCCCCN[C@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O/c1-3-4-8-18-13(14(15,16)17)19-12(20)11-7-5-6-10(2)9-11/h5-7,9,13,18H,3-4,8H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyMUPLFFQULYFMNT-CYBMUJFWSA-N
MW337.68 g/mol
LogP3.81
Rot. Bonds6

About N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide

N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide (PubChem CID 31725847) has the molecular formula C14H19Cl3N2O and a molecular weight of 337.68 g/mol. Its IUPAC name is N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide
PubChem CID31725847
Molecular FormulaC14H19Cl3N2O
Molecular Weight337.68 g/mol
Exact Mass336.06
IUPAC NameN-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide
SMILESCCCCN[C@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl3N2O/c1-3-4-8-18-13(14(15,16)17)19-12(20)11-7-5-6-10(2)9-11/h5-7,9,13,18H,3-4,8H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyMUPLFFQULYFMNT-CYBMUJFWSA-N
XLogP3.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-bromoanilino)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 27340129
4-methyl-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 2872694
4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 2131109
3-methyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]benzamide
CID 4231231
3-methyl-N-[(1R)-2,2,2-trichloro-1-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 7060501
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1106788
N-(1-aminohexan-2-yl)-3-methylbenzamide;hydrochloride
CID 119667380
ethyl 2-[[2,2,2-trichloro-1-[(3-methylbenzoyl)amino]ethyl]carbamothioylamino]benzoate
CID 18839518
N-[1-[[4-(2-aminoacetyl)phenyl]carbamothioylamino]-2,2,2-trichloroethyl]-3-methylbenzamide
CID 170860788
3-methyl-N-[2,2,2-trichloro-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzamide
CID 18879589

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide?
The IUPAC name of N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide (CID 31725847) is N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide is CCCCN[C@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide?
The InChIKey is MUPLFFQULYFMNT-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19Cl3N2O/c1-3-4-8-18-13(14(15,16)17)19-12(20)11-7-5-6-10(2)9-11/h5-7,9,13,18H,3-4,8H2,1-2H3,(H,19,20)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide?
N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide has a molecular weight of 337.68 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide is sourced from PubChem (CID 31725847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).