4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide

C14H18Cl3N2O+ — CID 6947372

IUPAC4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide
SMILESCc1ccc(C(=O)N[C@@H]([NH+]2CCCC2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H17Cl3N2O/c1-10-4-6-11(7-5-10)12(20)18-13(14(15,16)17)19-8-2-3-9-19/h4-7,13H,2-3,8-9H2,1H3,(H,18,20)/p+1/t13-/m0/s1
InChIKeyGUYBVLYAQQGDQY-ZDUSSCGKSA-O
MW336.67 g/mol
LogP2.10
Rot. Bonds3

About 4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide

4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide (PubChem CID 6947372) has the molecular formula C14H18Cl3N2O+ and a molecular weight of 336.67 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide
PubChem CID6947372
Molecular FormulaC14H18Cl3N2O+
Molecular Weight336.67 g/mol
Exact Mass335.05
IUPAC Name4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide
SMILESCc1ccc(C(=O)N[C@@H]([NH+]2CCCC2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H17Cl3N2O/c1-10-4-6-11(7-5-10)12(20)18-13(14(15,16)17)19-8-2-3-9-19/h4-7,13H,2-3,8-9H2,1H3,(H,18,20)/p+1/t13-/m0/s1
InChIKeyGUYBVLYAQQGDQY-ZDUSSCGKSA-O
XLogP2.10
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.67
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide
CID 2247149
4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide
CID 904082
4-methyl-N-[(1R)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide
CID 824310
N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide
CID 6966993
methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7452073
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide
CID 92846944
propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6947071
N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971
4-methyl-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 7032006
N-(3-chlorobutan-2-yl)-4-methylbenzamide
CID 130948827
N-[(1R)-2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzamide
CID 2305846
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide?
The IUPAC name of 4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide (CID 6947372) is 4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide?
The canonical SMILES for 4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide is Cc1ccc(C(=O)N[C@@H]([NH+]2CCCC2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide?
The InChIKey is GUYBVLYAQQGDQY-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H17Cl3N2O/c1-10-4-6-11(7-5-10)12(20)18-13(14(15,16)17)19-8-2-3-9-19/h4-7,13H,2-3,8-9H2,1H3,(H,18,20)/p+1/t13-/m0/s1.
What are the key properties of 4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide?
4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide has a molecular weight of 336.67 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl]benzamide is sourced from PubChem (CID 6947372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).