2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide

C17H21ClFNO3 — CID 167757330

IUPAC2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide
SMILESCc1ccc(F)cc1CN(C(=O)CCl)C1CCCC12OCCO2
InChIInChI=1S/C17H21ClFNO3/c1-12-4-5-14(19)9-13(12)11-20(16(21)10-18)15-3-2-6-17(15)22-7-8-23-17/h4-5,9,15H,2-3,6-8,10-11H2,1H3
InChIKeyIITUDTMFKOGIKC-UHFFFAOYSA-N
MW341.81 g/mol
LogP3.00
Rot. Bonds4

About 2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide

2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide (PubChem CID 167757330) has the molecular formula C17H21ClFNO3 and a molecular weight of 341.81 g/mol. Its IUPAC name is 2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide
PubChem CID167757330
Molecular FormulaC17H21ClFNO3
Molecular Weight341.81 g/mol
Exact Mass341.12
IUPAC Name2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide
SMILESCc1ccc(F)cc1CN(C(=O)CCl)C1CCCC12OCCO2
InChIInChI=1S/C17H21ClFNO3/c1-12-4-5-14(19)9-13(12)11-20(16(21)10-18)15-3-2-6-17(15)22-7-8-23-17/h4-5,9,15H,2-3,6-8,10-11H2,1H3
InChIKeyIITUDTMFKOGIKC-UHFFFAOYSA-N
XLogP3.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide
CID 124877448
2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-N-[2-[(1S,2R)-2-hydroxycyclopentyl]ethyl]acetamide
CID 166424371
1-(4,4-difluorocyclohexyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376737
methyl 2-[(5-fluoro-2-methylphenyl)methyl-(oxan-4-yl)amino]acetate
CID 91660048
2-chloro-N-cyclobutyl-N-[(3-fluorophenyl)methyl]acetamide
CID 166407663
1-[(5-fluoro-2-methylphenyl)methyl]-4-propylcycloheptan-1-amine
CID 105373119
1-cyclohexyl-3-(5-fluoro-2-methylphenyl)propan-2-one
CID 105376845
1-[(5-fluoro-2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 105375889
1-[1-(diethylamino)cyclopentyl]-2-(5-fluoro-2-methylphenyl)ethanone
CID 105373297
2-chloro-N-cyclopropyl-N-[(2,5-dichlorophenyl)methyl]acetamide
CID 66568175
2-(5-fluoro-2-methylphenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 105373389
1-[4-[(5-fluoro-2-methylphenyl)methylamino]piperidin-1-yl]ethanone
CID 103943635

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide (CID 167757330) is 2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide is Cc1ccc(F)cc1CN(C(=O)CCl)C1CCCC12OCCO2.
What is the InChIKey of 2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide?
The InChIKey is IITUDTMFKOGIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO3/c1-12-4-5-14(19)9-13(12)11-20(16(21)10-18)15-3-2-6-17(15)22-7-8-23-17/h4-5,9,15H,2-3,6-8,10-11H2,1H3.
What are the key properties of 2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide?
2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide has a molecular weight of 341.81 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,4-dioxaspiro[4.4]nonan-9-yl)-N-[(5-fluoro-2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 167757330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).