N-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide

C14H13Cl3N2O — CID 2315863

IUPACN-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide
SMILESCn1cccc1[C@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H13Cl3N2O/c1-19-9-5-8-11(19)12(14(15,16)17)18-13(20)10-6-3-2-4-7-10/h2-9,12H,1H3,(H,18,20)/t12-/m0/s1
InChIKeyYFZLEIOJJYDKRI-LBPRGKRZSA-N
MW331.63 g/mol
LogP3.87
Rot. Bonds3

About N-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide

N-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide (PubChem CID 2315863) has the molecular formula C14H13Cl3N2O and a molecular weight of 331.63 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide
PubChem CID2315863
Molecular FormulaC14H13Cl3N2O
Molecular Weight331.63 g/mol
Exact Mass330.01
IUPAC NameN-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide
SMILESCn1cccc1[C@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H13Cl3N2O/c1-19-9-5-8-11(19)12(14(15,16)17)18-13(20)10-6-3-2-4-7-10/h2-9,12H,1H3,(H,18,20)/t12-/m0/s1
InChIKeyYFZLEIOJJYDKRI-LBPRGKRZSA-N
XLogP3.87
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.63
LogP ≤ 53.87
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

N-[(1-methylpyrrol-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 101433345
N-[(1R)-2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzamide
CID 2305846
N-[(1R)-2,2-dimethyl-1-phenylpropyl]benzamide
CID 51940794
(1S)-1-benzamido-2,2,2-trichloroethanesulfonate
CID 2252685
N-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]benzamide
CID 101120746
N-[2,2-dichloro-1-(methylamino)ethyl]benzamide
CID 10868605
dimethyl 2-(1-methylpyrrol-2-yl)propanedioate
CID 12794094
N-(1-chloropropan-2-yl)benzamide
CID 3683093
N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide
CID 171150945
N-(2,2,2-trichloro-1-formamidoethyl)benzamide
CID 134108818
(2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 28741274
N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide
CID 2776004

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide (CID 2315863) is N-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide is Cn1cccc1[C@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide?
The InChIKey is YFZLEIOJJYDKRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13Cl3N2O/c1-19-9-5-8-11(19)12(14(15,16)17)18-13(20)10-6-3-2-4-7-10/h2-9,12H,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide?
N-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide has a molecular weight of 331.63 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethyl]benzamide is sourced from PubChem (CID 2315863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).