N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide

C17H22ClF3N2O2 — CID 113062130

IUPACN-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCN(C(C)=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H22ClF3N2O2/c1-4-12(5-2)16(25)22-8-9-23(11(3)24)15-10-13(17(19,20)21)6-7-14(15)18/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,22,25)
InChIKeyJLLQREZVIOIQJE-UHFFFAOYSA-N
MW378.82 g/mol
LogP4.26
Rot. Bonds7

About N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide

N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide (PubChem CID 113062130) has the molecular formula C17H22ClF3N2O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide
PubChem CID113062130
Molecular FormulaC17H22ClF3N2O2
Molecular Weight378.82 g/mol
Exact Mass378.13
IUPAC NameN-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCN(C(C)=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H22ClF3N2O2/c1-4-12(5-2)16(25)22-8-9-23(11(3)24)15-10-13(17(19,20)21)6-7-14(15)18/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,22,25)
InChIKeyJLLQREZVIOIQJE-UHFFFAOYSA-N
XLogP4.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide
CID 113131659
N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]oxane-4-carboxamide
CID 113062144
3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-benzylpropanamide
CID 113131653
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 108988234
N-[2-(N-acetyl-4-bromo-2-methylanilino)ethyl]-2-ethylbutanamide
CID 113062870
N-[2-(N-acetylanilino)ethyl]-2-ethylbutanamide
CID 113057161
2-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 65225734
methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062086
N-[2-(N-acetyl-2,6-diethylanilino)ethyl]-2-ethylbutanamide
CID 113058866
N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]-4-chlorobenzamide
CID 113061512
2-(N-acetyl-2-ethylanilino)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 113169161
methyl N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 110604261

Frequently Asked Questions

What is the IUPAC name of N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide?
The IUPAC name of N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide (CID 113062130) is N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide.
What is the SMILES notation for N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide?
The canonical SMILES for N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide is CCC(CC)C(=O)NCCN(C(C)=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide?
The InChIKey is JLLQREZVIOIQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N2O2/c1-4-12(5-2)16(25)22-8-9-23(11(3)24)15-10-13(17(19,20)21)6-7-14(15)18/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,22,25).
What are the key properties of N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide?
N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide has a molecular weight of 378.82 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide is sourced from PubChem (CID 113062130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).