4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide

C13H13ClF2N2O2 — CID 82772600

IUPAC4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC#N)C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H13ClF2N2O2/c1-20-6-5-18(4-2-3-17)13(19)9-7-12(16)10(14)8-11(9)15/h7-8H,2,4-6H2,1H3
InChIKeyOBKIAGGXQVATJP-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.62
Rot. Bonds6

About 4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide

4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide (PubChem CID 82772600) has the molecular formula C13H13ClF2N2O2 and a molecular weight of 302.71 g/mol. Its IUPAC name is 4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide
PubChem CID82772600
Molecular FormulaC13H13ClF2N2O2
Molecular Weight302.71 g/mol
Exact Mass302.06
IUPAC Name4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC#N)C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H13ClF2N2O2/c1-20-6-5-18(4-2-3-17)13(19)9-7-12(16)10(14)8-11(9)15/h7-8H,2,4-6H2,1H3
InChIKeyOBKIAGGXQVATJP-UHFFFAOYSA-N
XLogP2.62
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-2,5-difluorobenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 82782990
5-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methoxyethyl)benzamide
CID 63237207
2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide
CID 107029635
4-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-6-methylpyridine-3-carboxamide
CID 81227229
N-(2-cyanoethyl)-2,4-difluoro-6-hydroxy-N-(2-methoxyethyl)benzamide
CID 71980637
4-bromo-N-(2-cyanoethyl)-3-fluoro-N-(2-methoxyethyl)benzamide
CID 63237307
3-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methoxyethyl)benzamide
CID 71869269
N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide
CID 63286185
5-amino-2,4-difluoro-N,N-bis(2-methoxyethyl)benzamide
CID 61095461
2-amino-N-(2-cyanoethyl)-3-fluoro-N-(2-methoxyethyl)pyridine-4-carboxamide
CID 105386249
2-(2-chloro-6-fluorophenyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide
CID 63237562
5-chloro-2-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 61074145

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide (CID 82772600) is 4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide is COCCN(CCC#N)C(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide?
The InChIKey is OBKIAGGXQVATJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O2/c1-20-6-5-18(4-2-3-17)13(19)9-7-12(16)10(14)8-11(9)15/h7-8H,2,4-6H2,1H3.
What are the key properties of 4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide?
4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 302.71 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 82772600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).