2-fluoroacetic acid;3-fluoroaniline

C8H9F2NO2 — CID 174793290

IUPAC2-fluoroacetic acid;3-fluoroaniline
SMILESNc1cccc(F)c1.O=C(O)CF
InChIInChI=1S/C6H6FN.C2H3FO2/c7-5-2-1-3-6(8)4-5;3-1-2(4)5/h1-4H,8H2;1H2,(H,4,5)
InChIKeyAYAPETJBDLCTLO-UHFFFAOYSA-N
MW189.16 g/mol
LogP1.45
Rot. Bonds1

About 2-fluoroacetic acid;3-fluoroaniline

2-fluoroacetic acid;3-fluoroaniline (PubChem CID 174793290) has the molecular formula C8H9F2NO2 and a molecular weight of 189.16 g/mol. Its IUPAC name is 2-fluoroacetic acid;3-fluoroaniline.

Molecular Properties

Compound Name2-fluoroacetic acid;3-fluoroaniline
PubChem CID174793290
Molecular FormulaC8H9F2NO2
Molecular Weight189.16 g/mol
Exact Mass189.06
IUPAC Name2-fluoroacetic acid;3-fluoroaniline
SMILESNc1cccc(F)c1.O=C(O)CF
InChIInChI=1S/C6H6FN.C2H3FO2/c7-5-2-1-3-6(8)4-5;3-1-2(4)5/h1-4H,8H2;1H2,(H,4,5)
InChIKeyAYAPETJBDLCTLO-UHFFFAOYSA-N
XLogP1.45
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-3-(3-fluorophenyl)propan-1-one
CID 82117867
3-fluoroaniline;1-piperazin-1-ylethanone
CID 69484090
(3-aminophenyl)boronic acid;butanedioic acid
CID 158531644
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
3-fluoroaniline;4-iminopyrazole-3,5-diamine
CID 162739676
3-(3-aminophenyl)-N-[(3-fluorophenyl)methyl]propanamide
CID 43309221
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-fluoroaniline;pyrrolidin-2-ylmethanol
CID 69484506
5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid
CID 54887767
4-amino-2-[(3-fluorophenyl)methoxy]benzoic acid
CID 106954877
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
3,3-difluoro-3-(3-fluorophenyl)propanoic acid
CID 84672023

Frequently Asked Questions

What is the IUPAC name of 2-fluoroacetic acid;3-fluoroaniline?
The IUPAC name of 2-fluoroacetic acid;3-fluoroaniline (CID 174793290) is 2-fluoroacetic acid;3-fluoroaniline.
What is the SMILES notation for 2-fluoroacetic acid;3-fluoroaniline?
The canonical SMILES for 2-fluoroacetic acid;3-fluoroaniline is Nc1cccc(F)c1.O=C(O)CF.
What is the InChIKey of 2-fluoroacetic acid;3-fluoroaniline?
The InChIKey is AYAPETJBDLCTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN.C2H3FO2/c7-5-2-1-3-6(8)4-5;3-1-2(4)5/h1-4H,8H2;1H2,(H,4,5).
What are the key properties of 2-fluoroacetic acid;3-fluoroaniline?
2-fluoroacetic acid;3-fluoroaniline has a molecular weight of 189.16 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroacetic acid;3-fluoroaniline is sourced from PubChem (CID 174793290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).