2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol

C13H20F3N3O — CID 138661832

IUPAC2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol
SMILESCC[C@@H](CN(CCO)c1ccc(N)c(N)c1)C(F)(F)F
InChIInChI=1S/C13H20F3N3O/c1-2-9(13(14,15)16)8-19(5-6-20)10-3-4-11(17)12(18)7-10/h3-4,7,9,20H,2,5-6,8,17-18H2,1H3/t9-/m0/s1
InChIKeyLOICOXZBDQFLGD-VIFPVBQESA-N
MW291.32 g/mol
LogP2.24
Rot. Bonds6

About 2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol

2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol (PubChem CID 138661832) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol.

Molecular Properties

Compound Name2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol
PubChem CID138661832
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol
SMILESCC[C@@H](CN(CCO)c1ccc(N)c(N)c1)C(F)(F)F
InChIInChI=1S/C13H20F3N3O/c1-2-9(13(14,15)16)8-19(5-6-20)10-3-4-11(17)12(18)7-10/h3-4,7,9,20H,2,5-6,8,17-18H2,1H3/t9-/m0/s1
InChIKeyLOICOXZBDQFLGD-VIFPVBQESA-N
XLogP2.24
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol?
The IUPAC name of 2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol (CID 138661832) is 2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol.
What is the SMILES notation for 2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol?
The canonical SMILES for 2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol is CC[C@@H](CN(CCO)c1ccc(N)c(N)c1)C(F)(F)F.
What is the InChIKey of 2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol?
The InChIKey is LOICOXZBDQFLGD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-2-9(13(14,15)16)8-19(5-6-20)10-3-4-11(17)12(18)7-10/h3-4,7,9,20H,2,5-6,8,17-18H2,1H3/t9-/m0/s1.
What are the key properties of 2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol?
2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol has a molecular weight of 291.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diamino-N-[(2S)-2-(trifluoromethyl)butyl]anilino)ethanol is sourced from PubChem (CID 138661832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).