3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide

C8H14F3N3O2 — CID 104581253

IUPAC3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide
SMILESCC(C)C(NC(=O)NCC(F)(F)F)C(N)=O
InChIInChI=1S/C8H14F3N3O2/c1-4(2)5(6(12)15)14-7(16)13-3-8(9,10)11/h4-5H,3H2,1-2H3,(H2,12,15)(H2,13,14,16)
InChIKeyNATPOZDEBQPNSH-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.36
Rot. Bonds4

About 3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide

3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide (PubChem CID 104581253) has the molecular formula C8H14F3N3O2 and a molecular weight of 241.21 g/mol. Its IUPAC name is 3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide.

Molecular Properties

Compound Name3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide
PubChem CID104581253
Molecular FormulaC8H14F3N3O2
Molecular Weight241.21 g/mol
Exact Mass241.10
IUPAC Name3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide
SMILESCC(C)C(NC(=O)NCC(F)(F)F)C(N)=O
InChIInChI=1S/C8H14F3N3O2/c1-4(2)5(6(12)15)14-7(16)13-3-8(9,10)11/h4-5H,3H2,1-2H3,(H2,12,15)(H2,13,14,16)
InChIKeyNATPOZDEBQPNSH-UHFFFAOYSA-N
XLogP0.36
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
ethyl 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]acetate
CID 106346911
1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104858950
2-(aminomethyl)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-ethylbutanamide
CID 106344659
1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea
CID 115629640
1-(4-methoxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115601463
1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115899262
(2S)-3-methyl-2-(propanoylamino)butanamide
CID 90831361
3-methyl-2-(propanoylamino)butanamide
CID 22574980
1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea
CID 90317695
1-(1-ethoxypropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115592823
(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114176518

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide?
The IUPAC name of 3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide (CID 104581253) is 3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide.
What is the SMILES notation for 3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide?
The canonical SMILES for 3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide is CC(C)C(NC(=O)NCC(F)(F)F)C(N)=O.
What is the InChIKey of 3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide?
The InChIKey is NATPOZDEBQPNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O2/c1-4(2)5(6(12)15)14-7(16)13-3-8(9,10)11/h4-5H,3H2,1-2H3,(H2,12,15)(H2,13,14,16).
What are the key properties of 3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide?
3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide has a molecular weight of 241.21 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide is sourced from PubChem (CID 104581253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).