2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide

C12H13Cl4NO3 — CID 13390571

IUPAC2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide
SMILESO=C(NC(OCCCCl)C(Cl)(Cl)Cl)c1ccccc1O
InChIInChI=1S/C12H13Cl4NO3/c13-6-3-7-20-11(12(14,15)16)17-10(19)8-4-1-2-5-9(8)18/h1-2,4-5,11,18H,3,6-7H2,(H,17,19)
InChIKeySFQBNVDEXBXFMK-UHFFFAOYSA-N
MW361.05 g/mol
LogP3.46
Rot. Bonds6

About 2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide

2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide (PubChem CID 13390571) has the molecular formula C12H13Cl4NO3 and a molecular weight of 361.05 g/mol. Its IUPAC name is 2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide
PubChem CID13390571
Molecular FormulaC12H13Cl4NO3
Molecular Weight361.05 g/mol
Exact Mass358.96
IUPAC Name2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide
SMILESO=C(NC(OCCCCl)C(Cl)(Cl)Cl)c1ccccc1O
InChIInChI=1S/C12H13Cl4NO3/c13-6-3-7-20-11(12(14,15)16)17-10(19)8-4-1-2-5-9(8)18/h1-2,4-5,11,18H,3,6-7H2,(H,17,19)
InChIKeySFQBNVDEXBXFMK-UHFFFAOYSA-N
XLogP3.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.05
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-hydroxy-N-[2,2,2-trichloro-1-(4-chlorophenoxy)ethyl]benzamide
CID 12926281
2-hydroxy-N-[2,2,2-trichloro-1-(4-methylphenoxy)ethyl]benzamide
CID 12926279
N-(1-chlorobutan-2-yl)-2-hydroxybenzamide
CID 114294495
2-chloro-N-(2,2,2-trichloro-1-phenoxyethyl)benzamide
CID 4117708
2-chloroethyl N-[2-[(2-hydroxybenzoyl)amino]ethyl]carbamate
CID 108571703
2-chloroethyl 2-hydroxybenzoate
CID 13052757
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
2-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide
CID 3574843
2-hydroxy-N-(2-methylpentan-3-yl)benzamide
CID 61465472
N-[(1R)-1-(4-acetylphenoxy)-2,2,2-trichloroethyl]-2-methylbenzamide
CID 1203286
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-hydroxybenzamide
CID 106356170
N-hexan-3-yl-2-hydroxybenzamide
CID 62046226

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide?
The IUPAC name of 2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide (CID 13390571) is 2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide?
The canonical SMILES for 2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide is O=C(NC(OCCCCl)C(Cl)(Cl)Cl)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide?
The InChIKey is SFQBNVDEXBXFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl4NO3/c13-6-3-7-20-11(12(14,15)16)17-10(19)8-4-1-2-5-9(8)18/h1-2,4-5,11,18H,3,6-7H2,(H,17,19).
What are the key properties of 2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide?
2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide has a molecular weight of 361.05 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2,2,2-trichloro-1-(3-chloropropoxy)ethyl]benzamide is sourced from PubChem (CID 13390571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).