2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid

C10H18F3NO2S — CID 103268682

IUPAC2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCSCCC(C)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2S/c1-3-17-5-4-7(2)14-6-8(9(15)16)10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyXPRCDYJMWCQBQP-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.37
Rot. Bonds8

About 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid

2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103268682) has the molecular formula C10H18F3NO2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103268682
Molecular FormulaC10H18F3NO2S
Molecular Weight273.32 g/mol
Exact Mass273.10
IUPAC Name2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCSCCC(C)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2S/c1-3-17-5-4-7(2)14-6-8(9(15)16)10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyXPRCDYJMWCQBQP-UHFFFAOYSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-[(3-methylpentan-2-ylamino)methyl]propanoic acid
CID 103244075
2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474717
2-(trifluoromethyl)pentanoic acid
CID 20539748
2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
CID 104768118
N-(4-ethylsulfanylbutan-2-yl)-2-methylpropanamide
CID 115662209
2-[2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104588503
(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007752
2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532
2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103253838
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103268666
3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid
CID 103251071

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid (CID 103268682) is 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid is CCSCCC(C)NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is XPRCDYJMWCQBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2S/c1-3-17-5-4-7(2)14-6-8(9(15)16)10(11,12)13/h7-8,14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 273.32 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103268682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).