4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid

C8H13F3N2O3 — CID 63227541

IUPAC4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)3-5-13-7(16)12-4-1-2-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16)
InChIKeyMJWWWYPOOQAEFD-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.10
Rot. Bonds6

About 4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid

4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid (PubChem CID 63227541) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
PubChem CID63227541
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)3-5-13-7(16)12-4-1-2-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16)
InChIKeyMJWWWYPOOQAEFD-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

3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
CID 63227638
4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid
CID 122011442
2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid
CID 115521461
1-(2-hydroxyethyl)-3-(3,3,3-trifluoropropyl)urea
CID 111474094
1-(2,2,2-trifluoroethyl)-3-(3,3,3-trifluoropropyl)urea
CID 115662977
4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
CID 106294940
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
4-(2,2-difluoroethylcarbamoylamino)butanoic acid
CID 115408056
3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 64701489
4-[(3-amino-3-oxopropyl)carbamoylamino]butanoic acid
CID 61202832
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
4-(2-acetamidoethylcarbamoylamino)butanoic acid
CID 61201692

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid (CID 63227541) is 4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)NCCC(F)(F)F.
What is the InChIKey of 4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The InChIKey is MJWWWYPOOQAEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c9-8(10,11)3-5-13-7(16)12-4-1-2-6(14)15/h1-5H2,(H,14,15)(H2,12,13,16).
What are the key properties of 4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
4-(3,3,3-trifluoropropylcarbamoylamino)butanoic 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 4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63227541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).