(2-fluoroacetyl) 4-aminobenzoate;titanium

C9H8FNO3Ti2 — CID 174868980

IUPAC(2-fluoroacetyl) 4-aminobenzoate;titanium
SMILESNc1ccc(C(=O)OC(=O)CF)cc1.[Ti].[Ti]
InChIInChI=1S/C9H8FNO3.2Ti/c10-5-8(12)14-9(13)6-1-3-7(11)4-2-6;;/h1-4H,5,11H2;;
InChIKeyHEKMZTWUZBQOTH-UHFFFAOYSA-N
MW292.90 g/mol
LogP0.92
Rot. Bonds2

About (2-fluoroacetyl) 4-aminobenzoate;titanium

(2-fluoroacetyl) 4-aminobenzoate;titanium (PubChem CID 174868980) has the molecular formula C9H8FNO3Ti2 and a molecular weight of 292.90 g/mol. Its IUPAC name is (2-fluoroacetyl) 4-aminobenzoate;titanium.

Molecular Properties

Compound Name(2-fluoroacetyl) 4-aminobenzoate;titanium
PubChem CID174868980
Molecular FormulaC9H8FNO3Ti2
Molecular Weight292.90 g/mol
Exact Mass292.94
IUPAC Name(2-fluoroacetyl) 4-aminobenzoate;titanium
SMILESNc1ccc(C(=O)OC(=O)CF)cc1.[Ti].[Ti]
InChIInChI=1S/C9H8FNO3.2Ti/c10-5-8(12)14-9(13)6-1-3-7(11)4-2-6;;/h1-4H,5,11H2;;
InChIKeyHEKMZTWUZBQOTH-UHFFFAOYSA-N
XLogP0.92
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.90
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

pentanoyl 4-aminobenzoate
CID 57186397
ethyl 4-aminobenzoate
CID 2337
2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate
CID 131860391
2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethyl 4-aminobenzoate
CID 22467709
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
(4-aminobenzoyl) 3-aminobenzoate
CID 57114874
(2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate
CID 157353512
[[(4-aminobenzoyl)oxymethyl-dimethylsilyl]oxy-dimethylsilyl]methyl 4-aminobenzoate
CID 3092383
4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid
CID 154142672
butane;ethyl 4-aminobenzoate
CID 67389405
trimethylsilylmethyl 4-aminobenzoate
CID 13238788
methoxymethyl 4-aminobenzoate
CID 65364414

Frequently Asked Questions

What is the IUPAC name of (2-fluoroacetyl) 4-aminobenzoate;titanium?
The IUPAC name of (2-fluoroacetyl) 4-aminobenzoate;titanium (CID 174868980) is (2-fluoroacetyl) 4-aminobenzoate;titanium.
What is the SMILES notation for (2-fluoroacetyl) 4-aminobenzoate;titanium?
The canonical SMILES for (2-fluoroacetyl) 4-aminobenzoate;titanium is Nc1ccc(C(=O)OC(=O)CF)cc1.[Ti].[Ti].
What is the InChIKey of (2-fluoroacetyl) 4-aminobenzoate;titanium?
The InChIKey is HEKMZTWUZBQOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3.2Ti/c10-5-8(12)14-9(13)6-1-3-7(11)4-2-6;;/h1-4H,5,11H2;;.
What are the key properties of (2-fluoroacetyl) 4-aminobenzoate;titanium?
(2-fluoroacetyl) 4-aminobenzoate;titanium has a molecular weight of 292.90 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoroacetyl) 4-aminobenzoate;titanium is sourced from PubChem (CID 174868980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).