2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide

C16H21ClFNO2 — CID 176700322

IUPAC2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide
SMILESCC(C)c1ccc(F)cc1OCC1CC(NC(=O)CCl)C1
InChIInChI=1S/C16H21ClFNO2/c1-10(2)14-4-3-12(18)7-15(14)21-9-11-5-13(6-11)19-16(20)8-17/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,19,20)
InChIKeyVCRUUXVUEYLYFL-UHFFFAOYSA-N
MW313.80 g/mol
LogP3.46
Rot. Bonds6

About 2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide

2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide (PubChem CID 176700322) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is 2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide
PubChem CID176700322
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Name2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide
SMILESCC(C)c1ccc(F)cc1OCC1CC(NC(=O)CCl)C1
InChIInChI=1S/C16H21ClFNO2/c1-10(2)14-4-3-12(18)7-15(14)21-9-11-5-13(6-11)19-16(20)8-17/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,19,20)
InChIKeyVCRUUXVUEYLYFL-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 53.46
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-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]cyclohexanecarboxamide
CID 176700331
2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylbenzene
CID 145227609
N-cyclopentyl-2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]acetamide
CID 63067515
2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-cyclopentylacetamide
CID 78935687
N-cyclopropyl-2-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]acetamide
CID 63066020
N-cyclohexyl-2-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]acetamide
CID 78934122
4-fluoro-2-(2-methoxyethoxy)-1-propan-2-ylbenzene
CID 167302497
(1S)-1-[2-(cyclopropylmethoxy)-4-fluorophenyl]ethanol
CID 78932472
3-[2-(1-aminoethyl)-5-fluorophenoxy]-N-cyclopropylpropanamide
CID 55148220
4-fluoro-2-(methoxymethoxy)-1-propan-2-ylbenzene
CID 177170739
1-[2-(cyclobutylmethoxy)-4-fluorophenyl]ethanol
CID 65459898
3,3-difluoro-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]cyclobutane-1-carboxamide;ethane
CID 176701242

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide?
The IUPAC name of 2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide (CID 176700322) is 2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide?
The canonical SMILES for 2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide is CC(C)c1ccc(F)cc1OCC1CC(NC(=O)CCl)C1.
What is the InChIKey of 2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide?
The InChIKey is VCRUUXVUEYLYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-10(2)14-4-3-12(18)7-15(14)21-9-11-5-13(6-11)19-16(20)8-17/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide?
2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide has a molecular weight of 313.80 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(5-fluoro-2-propan-2-ylphenoxy)methyl]cyclobutyl]acetamide is sourced from PubChem (CID 176700322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).