N-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide

C8H16F3N3 — CID 162594738

IUPACN-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide
SMILESCC/N=C(\NC(C)[C@@H](C)N)C(F)(F)F
InChIInChI=1S/C8H16F3N3/c1-4-13-7(8(9,10)11)14-6(3)5(2)12/h5-6H,4,12H2,1-3H3,(H,13,14)/t5-,6?/m1/s1
InChIKeyAGKZAMLNQNMGHH-LWOQYNTDSA-N
MW211.23 g/mol
LogP1.29
Rot. Bonds3

About N-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide

N-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide (PubChem CID 162594738) has the molecular formula C8H16F3N3 and a molecular weight of 211.23 g/mol. Its IUPAC name is N-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound NameN-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide
PubChem CID162594738
Molecular FormulaC8H16F3N3
Molecular Weight211.23 g/mol
Exact Mass211.13
IUPAC NameN-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide
SMILESCC/N=C(\NC(C)[C@@H](C)N)C(F)(F)F
InChIInChI=1S/C8H16F3N3/c1-4-13-7(8(9,10)11)14-6(3)5(2)12/h5-6H,4,12H2,1-3H3,(H,13,14)/t5-,6?/m1/s1
InChIKeyAGKZAMLNQNMGHH-LWOQYNTDSA-N
XLogP1.29
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-ethyl-N-(ethylamino)-2,2-difluoropropanimidamide
CID 155312938
2-ethyl-1-(3-methylpentan-2-yl)guanidine
CID 62364438
2,2,2-trifluoro-N'-methyl-N-(4-methylhexan-2-yl)ethanimidamide
CID 123295140
N-(3-aminobutan-2-yl)ethanethioamide
CID 88670413
N-[(2S)-3-aminobutan-2-yl]acetamide
CID 58714923
N'-ethyl-N-propan-2-ylethanimidamide
CID 21064634
[(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid
CID 130787867
3-N-(3-aminobutan-2-yl)butane-2,3-diamine
CID 87221805
N'-ethyl-4,4,4-trifluorobutanimidamide
CID 79964264
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
N-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethanimidamide
CID 168742254
(2R)-2-amino-N-(2-hydroxyethyl)propanamide;2,2,2-trifluoroacetic acid
CID 86677924

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide?
The IUPAC name of N-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide (CID 162594738) is N-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide.
What is the SMILES notation for N-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide?
The canonical SMILES for N-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide is CC/N=C(\NC(C)[C@@H](C)N)C(F)(F)F.
What is the InChIKey of N-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide?
The InChIKey is AGKZAMLNQNMGHH-LWOQYNTDSA-N. The full InChI is InChI=1S/C8H16F3N3/c1-4-13-7(8(9,10)11)14-6(3)5(2)12/h5-6H,4,12H2,1-3H3,(H,13,14)/t5-,6?/m1/s1.
What are the key properties of N-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide?
N-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide has a molecular weight of 211.23 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-aminobutan-2-yl]-N'-ethyl-2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 162594738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).