N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide

C11H14FNO2 — CID 169440701

IUPACN-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CO)[13c]1[13cH][13cH][13c](F)[13cH][13cH]1
InChIInChI=1S/C11H14FNO2/c1-8(2)13(11(15)7-14)10-5-3-9(12)4-6-10/h3-6,8,14H,7H2,1-2H3/i3+1,4+1,5+1,6+1,9+1,10+1
InChIKeyRISGISSUGUGJMO-MSQIWANRSA-N
MW217.19 g/mol
LogP1.56
Rot. Bonds3

About N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide

N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide (PubChem CID 169440701) has the molecular formula C11H14FNO2 and a molecular weight of 217.19 g/mol. Its IUPAC name is N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide
PubChem CID169440701
Molecular FormulaC11H14FNO2
Molecular Weight217.19 g/mol
Exact Mass217.12
IUPAC NameN-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CO)[13c]1[13cH][13cH][13c](F)[13cH][13cH]1
InChIInChI=1S/C11H14FNO2/c1-8(2)13(11(15)7-14)10-5-3-9(12)4-6-10/h3-6,8,14H,7H2,1-2H3/i3+1,4+1,5+1,6+1,9+1,10+1
InChIKeyRISGISSUGUGJMO-MSQIWANRSA-N
XLogP1.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-fluorophenyl)-N-propan-2-ylpropanamide
CID 18339665
[2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethyl] acetate
CID 10220637
ethyl N-(4-fluorophenyl)-N-propan-2-ylcarbamate
CID 117061413
N-(4-fluorophenyl)-N-propan-2-ylacetamide;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 88710742
[2-(4-fluoro-N-propan-2-ylanilino)-1-hydroxy-2-oxoethyl] acetate
CID 140995964
N-(3-chlorophenyl)-2-hydroxy-N-propan-2-ylacetamide
CID 14551932
2-(1,3-benzothiazol-2-yloxy)-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 139069972
2-[[5-chloro-1-(difluoromethyl)-1,3,4-thiadiazol-1-ium-2-yl]oxy]-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 162568255
sodium;N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide;hydride
CID 173247368
N-ethyl-N-(4-fluorophenyl)-4-hydroxypentanamide
CID 79192647
2-(2,4-difluorophenoxy)-N-phenyl-N-propan-2-ylacetamide
CID 78790507
2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 47019475

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide?
The IUPAC name of N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide (CID 169440701) is N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide.
What is the SMILES notation for N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide?
The canonical SMILES for N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide is CC(C)N(C(=O)CO)[13c]1[13cH][13cH][13c](F)[13cH][13cH]1.
What is the InChIKey of N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide?
The InChIKey is RISGISSUGUGJMO-MSQIWANRSA-N. The full InChI is InChI=1S/C11H14FNO2/c1-8(2)13(11(15)7-14)10-5-3-9(12)4-6-10/h3-6,8,14H,7H2,1-2H3/i3+1,4+1,5+1,6+1,9+1,10+1.
What are the key properties of N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide?
N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide has a molecular weight of 217.19 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxy-N-propan-2-ylacetamide is sourced from PubChem (CID 169440701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).