(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide

C13H16ClF3N2O2 — CID 51927564

IUPAC(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
SMILESCONC(=O)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C
InChIInChI=1S/C13H16ClF3N2O2/c1-7(2)11(12(20)19-21-3)18-10-5-4-8(6-9(10)14)13(15,16)17/h4-7,11,18H,1-3H3,(H,19,20)/t11-/m1/s1
InChIKeyWLEBQHPPBCUMOG-LLVKDONJSA-N
MW324.73 g/mol
LogP3.47
Rot. Bonds5

About (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide

(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide (PubChem CID 51927564) has the molecular formula C13H16ClF3N2O2 and a molecular weight of 324.73 g/mol. Its IUPAC name is (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
PubChem CID51927564
Molecular FormulaC13H16ClF3N2O2
Molecular Weight324.73 g/mol
Exact Mass324.09
IUPAC Name(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
SMILESCONC(=O)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C
InChIInChI=1S/C13H16ClF3N2O2/c1-7(2)11(12(20)19-21-3)18-10-5-4-8(6-9(10)14)13(15,16)17/h4-7,11,18H,1-3H3,(H,19,20)/t11-/m1/s1
InChIKeyWLEBQHPPBCUMOG-LLVKDONJSA-N
XLogP3.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-piperidin-4-ylbutanamide
CID 119388228
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
CID 25470788
1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]ethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 88596687
2-[2-[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]hydrazinyl]-N-cyclopropyl-2-oxoacetamide
CID 60619145
2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4833414
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 7564280
2-[2-chloro-4-(trifluoromethyl)anilino]-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 4833577
2-[[(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2116424
2-[[(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2116423
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 24577563
(2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 54398111
methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate
CID 103250822

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide?
The IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide (CID 51927564) is (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide?
The canonical SMILES for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide is CONC(=O)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C.
What is the InChIKey of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide?
The InChIKey is WLEBQHPPBCUMOG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2/c1-7(2)11(12(20)19-21-3)18-10-5-4-8(6-9(10)14)13(15,16)17/h4-7,11,18H,1-3H3,(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide?
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide has a molecular weight of 324.73 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide is sourced from PubChem (CID 51927564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).