4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid

C12H19FN2O2 — CID 88776124

IUPAC4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid
SMILESCCN(CC)c1ccc(N)cc1.O=C(O)CF
InChIInChI=1S/C10H16N2.C2H3FO2/c1-3-12(4-2)10-7-5-9(11)6-8-10;3-1-2(4)5/h5-8H,3-4,11H2,1-2H3;1H2,(H,4,5)
InChIKeyQVRGSSWVNXJMHZ-UHFFFAOYSA-N
MW242.29 g/mol
LogP2.16
Rot. Bonds4

About 4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid

4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid (PubChem CID 88776124) has the molecular formula C12H19FN2O2 and a molecular weight of 242.29 g/mol. Its IUPAC name is 4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid.

Molecular Properties

Compound Name4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid
PubChem CID88776124
Molecular FormulaC12H19FN2O2
Molecular Weight242.29 g/mol
Exact Mass242.14
IUPAC Name4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid
SMILESCCN(CC)c1ccc(N)cc1.O=C(O)CF
InChIInChI=1S/C10H16N2.C2H3FO2/c1-3-12(4-2)10-7-5-9(11)6-8-10;3-1-2(4)5/h5-8H,3-4,11H2,1-2H3;1H2,(H,4,5)
InChIKeyQVRGSSWVNXJMHZ-UHFFFAOYSA-N
XLogP2.16
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N,4-N-diethylbenzene-1,4-diamine chloride
CID 18327270
2-(4-amino-N-ethylanilino)-N-methylacetamide
CID 43577916
2-(4-amino-N-ethylanilino)-N-tert-butylacetamide
CID 63233665
ethyl 2-(4-amino-N-ethylanilino)acetate
CID 63233621
ethyl 2-(4-aminophenyl)-2-[4-(diethylamino)phenyl]acetate
CID 102131623
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
2-(4-amino-N-ethylanilino)ethanol;hydrate
CID 68828787
4-[(4-amino-N-ethylanilino)methyl]benzamide
CID 63233885
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045
2-[4-(diethylamino)anilino]acetic acid;dihydrochloride
CID 131880910

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid?
The IUPAC name of 4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid (CID 88776124) is 4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid.
What is the SMILES notation for 4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid?
The canonical SMILES for 4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid is CCN(CC)c1ccc(N)cc1.O=C(O)CF.
What is the InChIKey of 4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid?
The InChIKey is QVRGSSWVNXJMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2.C2H3FO2/c1-3-12(4-2)10-7-5-9(11)6-8-10;3-1-2(4)5/h5-8H,3-4,11H2,1-2H3;1H2,(H,4,5).
What are the key properties of 4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid?
4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid has a molecular weight of 242.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid is sourced from PubChem (CID 88776124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).