ethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid

C12H22F3NO2 — CID 143598537

IUPACethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid
SMILESC=CCCCCC(NCC(=O)O)C(F)(F)F.CC
InChIInChI=1S/C10H16F3NO2.C2H6/c1-2-3-4-5-6-8(10(11,12)13)14-7-9(15)16;1-2/h2,8,14H,1,3-7H2,(H,15,16);1-2H3
InChIKeyBIIYKADSGOILMS-UHFFFAOYSA-N
MW269.31 g/mol
LogP3.36
Rot. Bonds8

About ethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid

ethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid (PubChem CID 143598537) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is ethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid.

Molecular Properties

Compound Nameethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid
PubChem CID143598537
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Nameethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid
SMILESC=CCCCCC(NCC(=O)O)C(F)(F)F.CC
InChIInChI=1S/C10H16F3NO2.C2H6/c1-2-3-4-5-6-8(10(11,12)13)14-7-9(15)16;1-2/h2,8,14H,1,3-7H2,(H,15,16);1-2H3
InChIKeyBIIYKADSGOILMS-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.36
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 ethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid?
The IUPAC name of ethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid (CID 143598537) is ethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid.
What is the SMILES notation for ethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid?
The canonical SMILES for ethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid is C=CCCCCC(NCC(=O)O)C(F)(F)F.CC.
What is the InChIKey of ethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid?
The InChIKey is BIIYKADSGOILMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2.C2H6/c1-2-3-4-5-6-8(10(11,12)13)14-7-9(15)16;1-2/h2,8,14H,1,3-7H2,(H,15,16);1-2H3.
What are the key properties of ethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid?
ethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid has a molecular weight of 269.31 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid is sourced from PubChem (CID 143598537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).