2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid

C17H25F3N2O3 — CID 154913500

IUPAC2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid
SMILESCCC(C(=O)NCCc1cccc(C(F)(F)F)c1)N(C)CC.O=CO
InChIInChI=1S/C16H23F3N2O.CH2O2/c1-4-14(21(3)5-2)15(22)20-10-9-12-7-6-8-13(11-12)16(17,18)19;2-1-3/h6-8,11,14H,4-5,9-10H2,1-3H3,(H,20,22);1H,(H,2,3)
InChIKeyPSNSZXCLFVVIOX-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.80
Rot. Bonds7

About 2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid

2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid (PubChem CID 154913500) has the molecular formula C17H25F3N2O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid.

Molecular Properties

Compound Name2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid
PubChem CID154913500
Molecular FormulaC17H25F3N2O3
Molecular Weight362.39 g/mol
Exact Mass362.18
IUPAC Name2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid
SMILESCCC(C(=O)NCCc1cccc(C(F)(F)F)c1)N(C)CC.O=CO
InChIInChI=1S/C16H23F3N2O.CH2O2/c1-4-14(21(3)5-2)15(22)20-10-9-12-7-6-8-13(11-12)16(17,18)19;2-1-3/h6-8,11,14H,4-5,9-10H2,1-3H3,(H,20,22);1H,(H,2,3)
InChIKeyPSNSZXCLFVVIOX-UHFFFAOYSA-N
XLogP2.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 78796880
1-methyl-1-(1-pyridin-3-ylpropyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 119059626
N-[2-(diethylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 78773980
propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal
CID 142437514
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124852434
N-[2-(ethylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119508394
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
N-ethyl-N-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydron
CID 175261981
1-(2-phenoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 74225420
N-propyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 60996965
1-[(E)-2-phenylethenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 121264659

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid?
The IUPAC name of 2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid (CID 154913500) is 2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid.
What is the SMILES notation for 2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid?
The canonical SMILES for 2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid is CCC(C(=O)NCCc1cccc(C(F)(F)F)c1)N(C)CC.O=CO.
What is the InChIKey of 2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid?
The InChIKey is PSNSZXCLFVVIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O.CH2O2/c1-4-14(21(3)5-2)15(22)20-10-9-12-7-6-8-13(11-12)16(17,18)19;2-1-3/h6-8,11,14H,4-5,9-10H2,1-3H3,(H,20,22);1H,(H,2,3).
What are the key properties of 2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid?
2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid has a molecular weight of 362.39 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(methyl)amino]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide;formic acid is sourced from PubChem (CID 154913500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).