N-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide

C12H19FN2O — CID 169041056

IUPACN-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide
SMILESCCn1ccc(CNC(=O)C(C)(C)C)c1F
InChIInChI=1S/C12H19FN2O/c1-5-15-7-6-9(10(15)13)8-14-11(16)12(2,3)4/h6-7H,5,8H2,1-4H3,(H,14,16)
InChIKeyCUMRHPRIXNNIQI-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.31
Rot. Bonds3

About N-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide

N-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide (PubChem CID 169041056) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is N-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide
PubChem CID169041056
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC NameN-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide
SMILESCCn1ccc(CNC(=O)C(C)(C)C)c1F
InChIInChI=1S/C12H19FN2O/c1-5-15-7-6-9(10(15)13)8-14-11(16)12(2,3)4/h6-7H,5,8H2,1-4H3,(H,14,16)
InChIKeyCUMRHPRIXNNIQI-UHFFFAOYSA-N
XLogP2.31
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide (CID 169041056) is N-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide is CCn1ccc(CNC(=O)C(C)(C)C)c1F.
What is the InChIKey of N-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide?
The InChIKey is CUMRHPRIXNNIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-5-15-7-6-9(10(15)13)8-14-11(16)12(2,3)4/h6-7H,5,8H2,1-4H3,(H,14,16).
What are the key properties of N-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide?
N-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide has a molecular weight of 226.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-2-fluoropyrrol-3-yl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 169041056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).