2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid

C12H9ClFNO3 — CID 103236435

IUPAC2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNc1cccc(Cl)c1F
InChIInChI=1S/C12H9ClFNO3/c13-8-2-1-3-9(11(8)14)15-6-10-7(12(16)17)4-5-18-10/h1-5,15H,6H2,(H,16,17)
InChIKeyDRRZXPFFTLQQOE-UHFFFAOYSA-N
MW269.66 g/mol
LogP3.38
Rot. Bonds4

About 2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid

2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid (PubChem CID 103236435) has the molecular formula C12H9ClFNO3 and a molecular weight of 269.66 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid
PubChem CID103236435
Molecular FormulaC12H9ClFNO3
Molecular Weight269.66 g/mol
Exact Mass269.03
IUPAC Name2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNc1cccc(Cl)c1F
InChIInChI=1S/C12H9ClFNO3/c13-8-2-1-3-9(11(8)14)15-6-10-7(12(16)17)4-5-18-10/h1-5,15H,6H2,(H,16,17)
InChIKeyDRRZXPFFTLQQOE-UHFFFAOYSA-N
XLogP3.38
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,3,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249632
2-[[2-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
CID 106760141
2-[(2-bromo-5-chloroanilino)methyl]furan-3-carboxylic acid
CID 103259571
2-[2-[(3-chloro-2-fluoroanilino)methyl]phenyl]acetic acid
CID 115461558
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447
2-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 103292963
3-chloro-2-fluoro-N-(furan-3-ylmethyl)aniline
CID 63204297
2-[(4-iodoanilino)methyl]furan-3-carboxylic acid
CID 103236756
4-(3-chloro-2-fluoroanilino)butanoic acid
CID 28969211
2-[[(2-propan-2-yloxy-3-pyridinyl)amino]methyl]furan-3-carboxylic acid
CID 103243905
2-[(3-chloro-2-fluorophenoxy)methyl]furan-3-carbohydrazide
CID 116690676
2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 114264135

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid (CID 103236435) is 2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CNc1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid?
The InChIKey is DRRZXPFFTLQQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO3/c13-8-2-1-3-9(11(8)14)15-6-10-7(12(16)17)4-5-18-10/h1-5,15H,6H2,(H,16,17).
What are the key properties of 2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid?
2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid has a molecular weight of 269.66 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluoroanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103236435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).