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

C13H14Cl4N2O — CID 1048977

IUPAC4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide
SMILESO=C(N[C@@H](N1CCCC1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C13H14Cl4N2O/c14-10-5-3-9(4-6-10)11(20)18-12(13(15,16)17)19-7-1-2-8-19/h3-6,12H,1-2,7-8H2,(H,18,20)/t12-/m0/s1
InChIKeyFERFBERNSINOEZ-LBPRGKRZSA-N
MW356.08 g/mol
LogP3.86
Rot. Bonds3

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

4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide (PubChem CID 1048977) has the molecular formula C13H14Cl4N2O and a molecular weight of 356.08 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide
PubChem CID1048977
Molecular FormulaC13H14Cl4N2O
Molecular Weight356.08 g/mol
Exact Mass353.99
IUPAC Name4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide
SMILESO=C(N[C@@H](N1CCCC1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C13H14Cl4N2O/c14-10-5-3-9(4-6-10)11(20)18-12(13(15,16)17)19-7-1-2-8-19/h3-6,12H,1-2,7-8H2,(H,18,20)/t12-/m0/s1
InChIKeyFERFBERNSINOEZ-LBPRGKRZSA-N
XLogP3.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.08
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(1R)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide
CID 824310
N-[1-(azepan-1-yl)-2,2,2-trichloroethyl]-2-methylbenzamide
CID 3103488
N-(2,2,2-trichloro-1-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 5001889
3-chloro-N-(2,2,2-trichloro-1-morpholin-4-ylethyl)benzamide
CID 3092687
4-chloro-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 110286769
4-chloro-N-propan-2-ylbenzamide
CID 24045
4-chloro-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 47187389
4-chloro-N-[2,2,2-trichloro-1-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl]benzamide
CID 3349176
N-(4-chlorobenzoyl)pyrrolidine-1-carboxamide
CID 6457135
4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide
CID 27340054
4-chloro-N-[(1R)-2,2,2-trichloro-1-phenylsulfanylethyl]benzamide
CID 7038102
4-chloro-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 34255344

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide?
The IUPAC name of 4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide (CID 1048977) is 4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide is O=C(N[C@@H](N1CCCC1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide?
The InChIKey is FERFBERNSINOEZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14Cl4N2O/c14-10-5-3-9(4-6-10)11(20)18-12(13(15,16)17)19-7-1-2-8-19/h3-6,12H,1-2,7-8H2,(H,18,20)/t12-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide?
4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide has a molecular weight of 356.08 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-2,2,2-trichloro-1-pyrrolidin-1-ylethyl]benzamide is sourced from PubChem (CID 1048977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).