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

C12H20F3NO2 — CID 118665947

IUPAC2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid
SMILESC=CCCCCC(NC(CC)C(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-3-5-6-7-8-10(12(13,14)15)16-9(4-2)11(17)18/h3,9-10,16H,1,4-8H2,2H3,(H,17,18)
InChIKeyCACONGFGYFSWKI-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.12
Rot. Bonds9

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

2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid (PubChem CID 118665947) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid.

Molecular Properties

Compound Name2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid
PubChem CID118665947
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid
SMILESC=CCCCCC(NC(CC)C(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-3-5-6-7-8-10(12(13,14)15)16-9(4-2)11(17)18/h3,9-10,16H,1,4-8H2,2H3,(H,17,18)
InChIKeyCACONGFGYFSWKI-UHFFFAOYSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
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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Related Compounds

N-(2,2-difluorohept-6-en-1-yl)-L-valine
CID 44221525
3-Methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid
CID 74955410
methyl N-(2,2-difluorohept-6-en-1-yl)-L-valinate
CID 86637107
2-(1,1,1-Trifluorooct-7-en-2-ylamino)acetic acid
CID 88267245
(2S)-3-methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid
CID 118665874
4-(1,1,1-Trifluorooct-7-en-2-ylamino)butanoic acid
CID 118665948
(2S)-2-(hex-5-en-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 121457049
(2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid
CID 142490793
Ethane;2-(1,1,1-trifluorooct-7-en-2-ylamino)acetic acid
CID 143598537
7,7-Difluoro-2-(pent-4-enoylamino)heptanoic acid
CID 146471459
2-(Methylamino)hex-5-enoic acid;2,2,2-trifluoroacetic acid
CID 174175671
6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid
CID 177345501

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid?
The IUPAC name of 2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid (CID 118665947) is 2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid.
What is the SMILES notation for 2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid?
The canonical SMILES for 2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid is C=CCCCCC(NC(CC)C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid?
The InChIKey is CACONGFGYFSWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-3-5-6-7-8-10(12(13,14)15)16-9(4-2)11(17)18/h3,9-10,16H,1,4-8H2,2H3,(H,17,18).
What are the key properties of 2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid?
2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid has a molecular weight of 267.29 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid is sourced from PubChem (CID 118665947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).