2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid

C8H13F3N2O3 — CID 115521461

IUPAC2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid
SMILESO=C(O)CNC(=O)NCCCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)3-1-2-4-12-7(16)13-5-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16)
InChIKeyXOLGTEHWYAUDDA-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.10
Rot. Bonds6

About 2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid

2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid (PubChem CID 115521461) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid.

Molecular Properties

Compound Name2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid
PubChem CID115521461
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid
SMILESO=C(O)CNC(=O)NCCCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)3-1-2-4-12-7(16)13-5-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16)
InChIKeyXOLGTEHWYAUDDA-UHFFFAOYSA-N
XLogP1.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2,2-trifluoroethyl)-3-(5,5,5-trifluoropentyl)urea
CID 115758261
4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227541
1-butyl-3-(4,4,4-trifluorobutyl)urea
CID 115663087
2-(heptylcarbamoylamino)acetic acid
CID 43129060
4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521411
3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521243
(E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid
CID 113327780
2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 61492672
3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
CID 63227638
4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid
CID 144662946
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453
3-(methylamino)-N-(5,5,5-trifluoropentyl)propanamide
CID 115519420

Frequently Asked Questions

What is the IUPAC name of 2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid?
The IUPAC name of 2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid (CID 115521461) is 2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid.
What is the SMILES notation for 2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid?
The canonical SMILES for 2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid is O=C(O)CNC(=O)NCCCCC(F)(F)F.
What is the InChIKey of 2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid?
The InChIKey is XOLGTEHWYAUDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c9-8(10,11)3-1-2-4-12-7(16)13-5-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16).
What are the key properties of 2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid?
2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid has a molecular weight of 242.20 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid is sourced from PubChem (CID 115521461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).