N-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen

C22H31F3N2O2 — CID 164599176

IUPACN-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen
SMILESCC(=O)NC(C)c1c(F)cccc1F.CC(C)C(=O)NC(C)c1ccccc1F.[H][H].[H][H]
InChIInChI=1S/C12H16FNO.C10H11F2NO.2H2/c1-8(2)12(15)14-9(3)10-6-4-5-7-11(10)13;1-6(13-7(2)14)10-8(11)4-3-5-9(10)12;;/h4-9H,1-3H3,(H,14,15);3-6H,1-2H3,(H,13,14);2*1H
InChIKeyVHZWEQQNWIVXKO-UHFFFAOYSA-N
MW412.50 g/mol
LogP5.31
Rot. Bonds5

About N-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen

N-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen (PubChem CID 164599176) has the molecular formula C22H31F3N2O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen
PubChem CID164599176
Molecular FormulaC22H31F3N2O2
Molecular Weight412.50 g/mol
Exact Mass412.23
IUPAC NameN-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen
SMILESCC(=O)NC(C)c1c(F)cccc1F.CC(C)C(=O)NC(C)c1ccccc1F.[H][H].[H][H]
InChIInChI=1S/C12H16FNO.C10H11F2NO.2H2/c1-8(2)12(15)14-9(3)10-6-4-5-7-11(10)13;1-6(13-7(2)14)10-8(11)4-3-5-9(10)12;;/h4-9H,1-3H3,(H,14,15);3-6H,1-2H3,(H,13,14);2*1H
InChIKeyVHZWEQQNWIVXKO-UHFFFAOYSA-N
XLogP5.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-N-[1-(2-fluorophenyl)ethyl]propanamide
CID 78972216
2-chloro-N-[1-(2-fluorophenyl)ethyl]propanamide
CID 43346434
(2R)-2-amino-N-[1-(2,6-difluorophenyl)ethyl]propanamide;hydrochloride
CID 119285523
4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid
CID 81380068
N-[1-(2,6-difluorophenyl)ethyl]-1-(2-fluorophenyl)ethanamine
CID 60923909
(2R)-2-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]butanamide
CID 81377906
(2S)-2-amino-N-[1-(2,6-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119716488
2-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]-3-phenylpropanamide
CID 81374394
(2S)-2-amino-N-[1-(2-fluorophenyl)ethyl]-3-phenylpropanamide
CID 61178322
N-[1-(2-aminophenyl)ethyl]-2-methylpropanamide
CID 43297755
(2S)-2-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methylpentanamide
CID 81377311
3-(ethylamino)-N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide
CID 62851853

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen?
The IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen (CID 164599176) is N-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen?
The canonical SMILES for N-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen is CC(=O)NC(C)c1c(F)cccc1F.CC(C)C(=O)NC(C)c1ccccc1F.[H][H].[H][H].
What is the InChIKey of N-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen?
The InChIKey is VHZWEQQNWIVXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO.C10H11F2NO.2H2/c1-8(2)12(15)14-9(3)10-6-4-5-7-11(10)13;1-6(13-7(2)14)10-8(11)4-3-5-9(10)12;;/h4-9H,1-3H3,(H,14,15);3-6H,1-2H3,(H,13,14);2*1H.
What are the key properties of N-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen?
N-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen has a molecular weight of 412.50 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)ethyl]acetamide;N-[1-(2-fluorophenyl)ethyl]-2-methylpropanamide;molecular hydrogen is sourced from PubChem (CID 164599176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).