(E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid

C8H12F3NO2 — CID 103262041

IUPAC(E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCCCCC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)4-1-2-5-12-6-3-7(13)14/h3,6,12H,1-2,4-5H2,(H,13,14)/b6-3+
InChIKeyWTQPRMPNYZNHLD-ZZXKWVIFSA-N
MW211.18 g/mol
LogP1.91
Rot. Bonds6

About (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid

(E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid (PubChem CID 103262041) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid
PubChem CID103262041
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name(E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid
SMILESO=C(O)/C=C/NCCCCC(F)(F)F
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)4-1-2-5-12-6-3-7(13)14/h3,6,12H,1-2,4-5H2,(H,13,14)/b6-3+
InChIKeyWTQPRMPNYZNHLD-ZZXKWVIFSA-N
XLogP1.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid (CID 103262041) is (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid is O=C(O)/C=C/NCCCCC(F)(F)F.
What is the InChIKey of (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid?
The InChIKey is WTQPRMPNYZNHLD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H12F3NO2/c9-8(10,11)4-1-2-5-12-6-3-7(13)14/h3,6,12H,1-2,4-5H2,(H,13,14)/b6-3+.
What are the key properties of (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid?
(E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid has a molecular weight of 211.18 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5,5,5-trifluoropentylamino)prop-2-enoic acid is sourced from PubChem (CID 103262041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).