4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid

C12H20F3NO2 — CID 118665948

IUPAC4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid
SMILESC=CCCCCC(NCCCC(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-2-3-4-5-7-10(12(13,14)15)16-9-6-8-11(17)18/h2,10,16H,1,3-9H2,(H,17,18)
InChIKeyBSYPDKSMCRJCJS-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.12
Rot. Bonds10

About 4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid

4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid (PubChem CID 118665948) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid
PubChem CID118665948
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid
SMILESC=CCCCCC(NCCCC(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-2-3-4-5-7-10(12(13,14)15)16-9-6-8-11(17)18/h2,10,16H,1,3-9H2,(H,17,18)
InChIKeyBSYPDKSMCRJCJS-UHFFFAOYSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid?
The IUPAC name of 4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid (CID 118665948) is 4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid?
The canonical SMILES for 4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid is C=CCCCCC(NCCCC(=O)O)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid?
The InChIKey is BSYPDKSMCRJCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-2-3-4-5-7-10(12(13,14)15)16-9-6-8-11(17)18/h2,10,16H,1,3-9H2,(H,17,18).
What are the key properties of 4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid?
4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid has a molecular weight of 267.29 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid is sourced from PubChem (CID 118665948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).