3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid

C10H17F3N2O3 — CID 167791495

IUPAC3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCN(CC)C(=O)N(C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-4-15(5-2)9(18)14(3)7(6-8(16)17)10(11,12)13/h7H,4-6H2,1-3H3,(H,16,17)
InChIKeyMNPZTCKNGJFTGD-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.79
Rot. Bonds5

About 3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid

3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid (PubChem CID 167791495) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid
PubChem CID167791495
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCN(CC)C(=O)N(C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O3/c1-4-15(5-2)9(18)14(3)7(6-8(16)17)10(11,12)13/h7H,4-6H2,1-3H3,(H,16,17)
InChIKeyMNPZTCKNGJFTGD-UHFFFAOYSA-N
XLogP1.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid
CID 63067747
4,4,4-trifluoro-3-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 63067096
1,1-diethyl-3-methyl-3-propan-2-ylurea
CID 89002923
3-[(dimethylamino)methyl]-4,4,4-trifluorobutanoic acid;hydrochloride
CID 154577305
3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 110834695
4,4,4-trifluoro-3-[methyl(2-propan-2-yloxyethyl)amino]butanoic acid
CID 81067677
3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid
CID 55146327
3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 63069162
3-[cyclopropyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid
CID 63067633
3,4-difluorohexanoic acid
CID 87326869
1,1,3,3-tetraethylurea;hydrofluoride
CID 175553250
N,N-diethyl-2,3,3,3-tetrafluoropropanamide
CID 2774042

Frequently Asked Questions

What is the IUPAC name of 3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid (CID 167791495) is 3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid is CCN(CC)C(=O)N(C)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is MNPZTCKNGJFTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-4-15(5-2)9(18)14(3)7(6-8(16)17)10(11,12)13/h7H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid?
3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethylcarbamoyl(methyl)amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 167791495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).