(2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide

C13H17F4N3O — CID 178113430

IUPAC(2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide
SMILESCN(C[C@H](N)CF)C(=O)[C@@H](c1ccc(N)cc1)C(F)(F)F
InChIInChI=1S/C13H17F4N3O/c1-20(7-10(19)6-14)12(21)11(13(15,16)17)8-2-4-9(18)5-3-8/h2-5,10-11H,6-7,18-19H2,1H3/t10-,11-/m1/s1
InChIKeyJTYQBCPPCXARLM-GHMZBOCLSA-N
MW307.29 g/mol
LogP1.67
Rot. Bonds5

About (2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide

(2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide (PubChem CID 178113430) has the molecular formula C13H17F4N3O and a molecular weight of 307.29 g/mol. Its IUPAC name is (2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide
PubChem CID178113430
Molecular FormulaC13H17F4N3O
Molecular Weight307.29 g/mol
Exact Mass307.13
IUPAC Name(2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide
SMILESCN(C[C@H](N)CF)C(=O)[C@@H](c1ccc(N)cc1)C(F)(F)F
InChIInChI=1S/C13H17F4N3O/c1-20(7-10(19)6-14)12(21)11(13(15,16)17)8-2-4-9(18)5-3-8/h2-5,10-11H,6-7,18-19H2,1H3/t10-,11-/m1/s1
InChIKeyJTYQBCPPCXARLM-GHMZBOCLSA-N
XLogP1.67
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one
CID 151270804
2-(4-aminophenyl)-3,3,3-trifluoro-N-(1-hydroxypropan-2-yl)-N-propylpropanamide
CID 178113817
N-(4-aminophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propanamide
CID 103309029
4-amino-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60892887
2-(4-aminophenyl)-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60892498
3-(4-aminophenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
CID 60892761
3-(4-aminophenyl)-N-(2,2-dimethylpropyl)-N-methylbutanamide
CID 104502518
[(2R)-2-amino-3-phenylpropyl]-methylcarbamic acid
CID 150832768
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
[1-(4-aminophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
CID 67325875
N-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide
CID 43114424
2-amino-2-(4-aminophenyl)-N-tert-butylacetamide;hydrochloride
CID 19028305

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide?
The IUPAC name of (2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide (CID 178113430) is (2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide.
What is the SMILES notation for (2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide?
The canonical SMILES for (2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide is CN(C[C@H](N)CF)C(=O)[C@@H](c1ccc(N)cc1)C(F)(F)F.
What is the InChIKey of (2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide?
The InChIKey is JTYQBCPPCXARLM-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H17F4N3O/c1-20(7-10(19)6-14)12(21)11(13(15,16)17)8-2-4-9(18)5-3-8/h2-5,10-11H,6-7,18-19H2,1H3/t10-,11-/m1/s1.
What are the key properties of (2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide?
(2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide has a molecular weight of 307.29 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-2-amino-3-fluoropropyl]-2-(4-aminophenyl)-3,3,3-trifluoro-N-methylpropanamide is sourced from PubChem (CID 178113430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).