3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide

C11H10ClFN2O2 — CID 14181818

IUPAC3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide
SMILESN#CC(NC(=O)c1cccc(Cl)c1)OCCF
InChIInChI=1S/C11H10ClFN2O2/c12-9-3-1-2-8(6-9)11(16)15-10(7-14)17-5-4-13/h1-3,6,10H,4-5H2,(H,15,16)
InChIKeyMRMGTQZLDVIYTQ-UHFFFAOYSA-N
MW256.66 g/mol
LogP1.91
Rot. Bonds5

About 3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide

3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide (PubChem CID 14181818) has the molecular formula C11H10ClFN2O2 and a molecular weight of 256.66 g/mol. Its IUPAC name is 3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide
PubChem CID14181818
Molecular FormulaC11H10ClFN2O2
Molecular Weight256.66 g/mol
Exact Mass256.04
IUPAC Name3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide
SMILESN#CC(NC(=O)c1cccc(Cl)c1)OCCF
InChIInChI=1S/C11H10ClFN2O2/c12-9-3-1-2-8(6-9)11(16)15-10(7-14)17-5-4-13/h1-3,6,10H,4-5H2,(H,15,16)
InChIKeyMRMGTQZLDVIYTQ-UHFFFAOYSA-N
XLogP1.91
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.66
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 669184
3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide
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CID 61119808
3,4-dichloro-N-[cyano(ethoxy)methyl]benzamide
CID 131860579
N-(1-amino-3-methylbutan-2-yl)-3-chlorobenzamide
CID 65191606
(2S)-2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
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2-[(3-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 4135322
3-chlorobenzohydrazide;bis(formonitrile)
CID 175536479
3-chloro-N-(3-oxobutan-2-yl)benzamide
CID 64997142
3-chloro-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 786711
N-(4-bromobutan-2-yl)-3-chlorobenzamide
CID 83179175
3-chloro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 786712

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide?
The IUPAC name of 3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide (CID 14181818) is 3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide?
The canonical SMILES for 3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide is N#CC(NC(=O)c1cccc(Cl)c1)OCCF.
What is the InChIKey of 3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide?
The InChIKey is MRMGTQZLDVIYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2O2/c12-9-3-1-2-8(6-9)11(16)15-10(7-14)17-5-4-13/h1-3,6,10H,4-5H2,(H,15,16).
What are the key properties of 3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide?
3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide has a molecular weight of 256.66 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide is sourced from PubChem (CID 14181818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).