N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide

C16H15ClFNO2 — CID 107677531

IUPACN-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide
SMILESO=C(c1ccc(O)cc1F)N(CCCl)Cc1ccccc1
InChIInChI=1S/C16H15ClFNO2/c17-8-9-19(11-12-4-2-1-3-5-12)16(21)14-7-6-13(20)10-15(14)18/h1-7,10,20H,8-9,11H2
InChIKeyXITQAJFQSPWDHI-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.41
Rot. Bonds5

About N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide

N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide (PubChem CID 107677531) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide
PubChem CID107677531
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC NameN-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide
SMILESO=C(c1ccc(O)cc1F)N(CCCl)Cc1ccccc1
InChIInChI=1S/C16H15ClFNO2/c17-8-9-19(11-12-4-2-1-3-5-12)16(21)14-7-6-13(20)10-15(14)18/h1-7,10,20H,8-9,11H2
InChIKeyXITQAJFQSPWDHI-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.41
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-(2-aminoethyl)-N-benzyl-2-fluoro-4-hydroxybenzamide
CID 107674367
N-(2-chloroethyl)-N-ethyl-2-fluoro-4-hydroxybenzamide
CID 107677539
N-benzyl-2-chloro-N-(2-chloroethyl)-4-fluorobenzamide
CID 63390884
N-benzyl-N-(2-bromoethyl)-2-fluoro-4-methylbenzamide
CID 80656052
N-benzyl-2,5-dibromo-N-(2-chloroethyl)benzamide
CID 114375585
N-benzyl-5-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 65309508
N-(2-aminoethyl)-N-benzyl-2-chloro-4-fluorobenzamide
CID 104859477
N-benzyl-4-chloro-2-fluoro-N-methylbenzamide
CID 94370486
N-benzyl-3-chloro-N-(2-chloroethyl)pyridine-4-carboxamide
CID 66474102
2-[(2-fluoro-4-hydroxybenzoyl)-propylamino]acetic acid
CID 107674770
3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid
CID 107674771
N-benzyl-5-bromo-N-(2-chloroethyl)thiophene-3-carboxamide
CID 107965830

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide?
The IUPAC name of N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide (CID 107677531) is N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide is O=C(c1ccc(O)cc1F)N(CCCl)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide?
The InChIKey is XITQAJFQSPWDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c17-8-9-19(11-12-4-2-1-3-5-12)16(21)14-7-6-13(20)10-15(14)18/h1-7,10,20H,8-9,11H2.
What are the key properties of N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide?
N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide has a molecular weight of 307.75 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)-2-fluoro-4-hydroxybenzamide is sourced from PubChem (CID 107677531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).