3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid

C9H10F3NO4 — CID 70583639

IUPAC3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC1C=C(C(=O)O)C=CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9NO2.C2HF3O2/c8-6-3-1-2-5(4-6)7(9)10;3-2(4,5)1(6)7/h1-2,4,6H,3,8H2,(H,9,10);(H,6,7)
InChIKeyXZBGCXZFNJKQNT-UHFFFAOYSA-N
MW253.18 g/mol
LogP0.92
Rot. Bonds1

About 3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid

3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 70583639) has the molecular formula C9H10F3NO4 and a molecular weight of 253.18 g/mol. Its IUPAC name is 3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID70583639
Molecular FormulaC9H10F3NO4
Molecular Weight253.18 g/mol
Exact Mass253.06
IUPAC Name3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC1C=C(C(=O)O)C=CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9NO2.C2HF3O2/c8-6-3-1-2-5(4-6)7(9)10;3-2(4,5)1(6)7/h1-2,4,6H,3,8H2,(H,9,10);(H,6,7)
InChIKeyXZBGCXZFNJKQNT-UHFFFAOYSA-N
XLogP0.92
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Isogabaculine
CID 189764
1,5-Cyclohexadiene-1-carboxylic acid, 4-amino-
CID 45089103
Methyl 3-amino-1,5-cyclohexadienecarboxylate trifluoroacetate
CID 20375745
4-Amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 67910517
(E,4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid
CID 88415155
4-Aminohex-2-enoic acid;2,2,2-trifluoroacetic acid
CID 88538730
(2E,4Z)-4-(1-amino-2,2,2-trifluoroethyl)hepta-2,4,6-trienoic acid
CID 90346761
(2,2,2-Trifluoroacetyl) 3-aminocyclohexa-1,5-diene-1-carboxylate
CID 140324518
(E)-4-amino-2-[(E)-3-fluoroprop-1-enyl]pent-2-enedioic acid
CID 143663960
3-Amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 161646632
(2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid
CID 168890599
(E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid
CID 172845487

Frequently Asked Questions

What is the IUPAC name of 3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 70583639) is 3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid is NC1C=C(C(=O)O)C=CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XZBGCXZFNJKQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2.C2HF3O2/c8-6-3-1-2-5(4-6)7(9)10;3-2(4,5)1(6)7/h1-2,4,6H,3,8H2,(H,9,10);(H,6,7).
What are the key properties of 3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid?
3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 253.18 g/mol, XLogP of 0.92, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70583639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).