4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide

C8H15F3N2O — CID 90773870

IUPAC4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide
SMILESCC(C)NCC(CC(N)=O)C(F)(F)F
InChIInChI=1S/C8H15F3N2O/c1-5(2)13-4-6(3-7(12)14)8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H2,12,14)
InChIKeyFXHNRPYHGRNDFA-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.04
Rot. Bonds5

About 4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide

4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide (PubChem CID 90773870) has the molecular formula C8H15F3N2O and a molecular weight of 212.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide
PubChem CID90773870
Molecular FormulaC8H15F3N2O
Molecular Weight212.21 g/mol
Exact Mass212.11
IUPAC Name4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide
SMILESCC(C)NCC(CC(N)=O)C(F)(F)F
InChIInChI=1S/C8H15F3N2O/c1-5(2)13-4-6(3-7(12)14)8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H2,12,14)
InChIKeyFXHNRPYHGRNDFA-UHFFFAOYSA-N
XLogP1.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide (CID 90773870) is 4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide is CC(C)NCC(CC(N)=O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide?
The InChIKey is FXHNRPYHGRNDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O/c1-5(2)13-4-6(3-7(12)14)8(9,10)11/h5-6,13H,3-4H2,1-2H3,(H2,12,14).
What are the key properties of 4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide?
4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide has a molecular weight of 212.21 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[(propan-2-ylamino)methyl]butanamide is sourced from PubChem (CID 90773870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).