N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide

C15H21F3N2O — CID 122559642

IUPACN-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide
SMILESCc1ccccc1C(CNC(=O)CCC(F)(F)F)N(C)C
InChIInChI=1S/C15H21F3N2O/c1-11-6-4-5-7-12(11)13(20(2)3)10-19-14(21)8-9-15(16,17)18/h4-7,13H,8-10H2,1-3H3,(H,19,21)
InChIKeyNKJMCWGRCAXICU-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.06
Rot. Bonds6

About N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide

N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide (PubChem CID 122559642) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide
PubChem CID122559642
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC NameN-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide
SMILESCc1ccccc1C(CNC(=O)CCC(F)(F)F)N(C)C
InChIInChI=1S/C15H21F3N2O/c1-11-6-4-5-7-12(11)13(20(2)3)10-19-14(21)8-9-15(16,17)18/h4-7,13H,8-10H2,1-3H3,(H,19,21)
InChIKeyNKJMCWGRCAXICU-UHFFFAOYSA-N
XLogP3.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide
CID 125437973
N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-pyrazol-1-ylacetamide
CID 125446228
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-4-(2-methylphenoxy)butanamide
CID 55538099
N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-fluoro-4-methylbenzamide
CID 56758673
N-[2-(2-chlorophenyl)-2-methoxyethyl]-4,4,4-trifluorobutanamide
CID 90623820
2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate
CID 95581913
1-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 122563950
1-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 125441465
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]acetamide
CID 46990636
ethyl 3-(dimethylamino)-3-(2-methylphenyl)propanoate
CID 64540717
N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 97124759
N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4-phenyl-1,4-diazepane-1-carboxamide
CID 125435030

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide (CID 122559642) is N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide is Cc1ccccc1C(CNC(=O)CCC(F)(F)F)N(C)C.
What is the InChIKey of N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide?
The InChIKey is NKJMCWGRCAXICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-11-6-4-5-7-12(11)13(20(2)3)10-19-14(21)8-9-15(16,17)18/h4-7,13H,8-10H2,1-3H3,(H,19,21).
What are the key properties of N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide?
N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide has a molecular weight of 302.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 122559642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).