5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid

C12H11FN2O3 — CID 112753499

IUPAC5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid
SMILESCc1c(F)cccc1NCc1oncc1C(=O)O
InChIInChI=1S/C12H11FN2O3/c1-7-9(13)3-2-4-10(7)14-6-11-8(12(16)17)5-15-18-11/h2-5,14H,6H2,1H3,(H,16,17)
InChIKeyQZEIJWAFEATMET-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.43
Rot. Bonds4

About 5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid

5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 112753499) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid
PubChem CID112753499
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid
SMILESCc1c(F)cccc1NCc1oncc1C(=O)O
InChIInChI=1S/C12H11FN2O3/c1-7-9(13)3-2-4-10(7)14-6-11-8(12(16)17)5-15-18-11/h2-5,14H,6H2,1H3,(H,16,17)
InChIKeyQZEIJWAFEATMET-UHFFFAOYSA-N
XLogP2.43
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylic acid
CID 104608807
5-(2,6-difluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 112706804
(E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid
CID 103243627
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
CID 106528386
methyl 2-[5-[(3-fluoro-2-methylanilino)methyl]thiophen-2-yl]acetate
CID 82894432
5-[(4-fluorophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
CID 117217458
(Z)-4-(3-fluoro-2-methylanilino)-2-methylbut-2-enoic acid
CID 103243617
3-fluoro-N-(1H-imidazol-5-ylmethyl)-2-methylaniline
CID 62762313
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059181
methyl 5-[(3-fluoro-2-methylanilino)methyl]furan-3-carboxylate
CID 104585702
3-[(5-hydroxy-2-pyridinyl)methylamino]-2-methylbenzoic acid
CID 79784003

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid (CID 112753499) is 5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid is Cc1c(F)cccc1NCc1oncc1C(=O)O.
What is the InChIKey of 5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is QZEIJWAFEATMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-7-9(13)3-2-4-10(7)14-6-11-8(12(16)17)5-15-18-11/h2-5,14H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid?
5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-2-methylanilino)methyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 112753499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).