7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid

C9H14F3NO4 — CID 171151929

IUPAC7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCCC=CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c8-6-4-2-1-3-5-7(9)10;3-2(4,5)1(6)7/h3,5H,1-2,4,6,8H2,(H,9,10);(H,6,7)
InChIKeySDWJCKOOMSTHMP-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.39
Rot. Bonds5

About 7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid

7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171151929) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID171151929
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESNCCCCC=CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c8-6-4-2-1-3-5-7(9)10;3-2(4,5)1(6)7/h3,5H,1-2,4,6,8H2,(H,9,10);(H,6,7)
InChIKeySDWJCKOOMSTHMP-UHFFFAOYSA-N
XLogP1.39
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

(E)-14-aminotetradec-2-enoic acid;hydrochloride
CID 25028644
(E)-N-(6-aminohexyl)-N-hydroxyoct-2-enamide;2,2,2-trifluoroacetic acid
CID 11749012
ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 87485820
3-aminopropan-1-ol;2,2,2-trifluoroacetic acid
CID 87715709
dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775
(E)-10-hydroxydec-2-enoic acid
CID 5312738
(Z)-oct-2-enoic acid
CID 5282713
(E)-6,6,6-trifluorohex-2-enoic acid
CID 87397076
iron;(E)-oct-2-enoic acid
CID 89456364
undec-2-enoic acid
CID 519180
undeca-2,8-dienoic acid
CID 86068100
(E)-oct-2-enoic acid;zirconium
CID 89456417

Frequently Asked Questions

What is the IUPAC name of 7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid (CID 171151929) is 7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid is NCCCCC=CC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SDWJCKOOMSTHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C2HF3O2/c8-6-4-2-1-3-5-7(9)10;3-2(4,5)1(6)7/h3,5H,1-2,4,6,8H2,(H,9,10);(H,6,7).
What are the key properties of 7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid?
7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 257.21 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171151929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).