1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one

C20H21FN2O2 — CID 142082550

IUPAC1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one
SMILESCCC(=O)CCc1cc(C)c2nc(Nc3ccc(F)cc3C)oc2c1
InChIInChI=1S/C20H21FN2O2/c1-4-16(24)7-5-14-9-13(3)19-18(11-14)25-20(23-19)22-17-8-6-15(21)10-12(17)2/h6,8-11H,4-5,7H2,1-3H3,(H,22,23)
InChIKeyBKHFMFCVJQQEAN-UHFFFAOYSA-N
MW340.40 g/mol
LogP5.24
Rot. Bonds6

About 1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one

1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one (PubChem CID 142082550) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one.

Molecular Properties

Compound Name1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one
PubChem CID142082550
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one
SMILESCCC(=O)CCc1cc(C)c2nc(Nc3ccc(F)cc3C)oc2c1
InChIInChI=1S/C20H21FN2O2/c1-4-16(24)7-5-14-9-13(3)19-18(11-14)25-20(23-19)22-17-8-6-15(21)10-12(17)2/h6,8-11H,4-5,7H2,1-3H3,(H,22,23)
InChIKeyBKHFMFCVJQQEAN-UHFFFAOYSA-N
XLogP5.24
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde
CID 20586169
3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
CID 18008952
N-(4-fluoro-2-methylphenyl)-3-phenylpropanamide
CID 7751880
5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106956485
6-(4-fluoro-2-methylphenoxy)hexan-3-one
CID 106802146
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
ethyl 2-(4-fluoro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526425
5-(4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 64629676
N-(4-fluoro-2-methylphenyl)hexanamide
CID 17069266
2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
CID 67404871
methyl 4-[[(2S,4S)-4-fluoro-1-[2-[4-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 58779053
6-N-ethyl-4-N-(4-fluoro-2-methylphenyl)-2-propylpyrimidine-4,6-diamine
CID 80939622

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one?
The IUPAC name of 1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one (CID 142082550) is 1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one.
What is the SMILES notation for 1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one?
The canonical SMILES for 1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one is CCC(=O)CCc1cc(C)c2nc(Nc3ccc(F)cc3C)oc2c1.
What is the InChIKey of 1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one?
The InChIKey is BKHFMFCVJQQEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-4-16(24)7-5-14-9-13(3)19-18(11-14)25-20(23-19)22-17-8-6-15(21)10-12(17)2/h6,8-11H,4-5,7H2,1-3H3,(H,22,23).
What are the key properties of 1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one?
1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one has a molecular weight of 340.40 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one is sourced from PubChem (CID 142082550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).