(4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine

C11H12ClFN2O — CID 59323772

IUPAC(4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine
SMILESCc1cc([C@@]2(C)COC(N)=N2)c(F)cc1Cl
InChIInChI=1S/C11H12ClFN2O/c1-6-3-7(9(13)4-8(6)12)11(2)5-16-10(14)15-11/h3-4H,5H2,1-2H3,(H2,14,15)/t11-/m1/s1
InChIKeyPJQSQRBQKOZPGU-LLVKDONJSA-N
MW242.68 g/mol
LogP2.35
Rot. Bonds1

About (4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine

(4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine (PubChem CID 59323772) has the molecular formula C11H12ClFN2O and a molecular weight of 242.68 g/mol. Its IUPAC name is (4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine
PubChem CID59323772
Molecular FormulaC11H12ClFN2O
Molecular Weight242.68 g/mol
Exact Mass242.06
IUPAC Name(4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine
SMILESCc1cc([C@@]2(C)COC(N)=N2)c(F)cc1Cl
InChIInChI=1S/C11H12ClFN2O/c1-6-3-7(9(13)4-8(6)12)11(2)5-16-10(14)15-11/h3-4H,5H2,1-2H3,(H2,14,15)/t11-/m1/s1
InChIKeyPJQSQRBQKOZPGU-LLVKDONJSA-N
XLogP2.35
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine (CID 59323772) is (4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine is Cc1cc([C@@]2(C)COC(N)=N2)c(F)cc1Cl.
What is the InChIKey of (4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine?
The InChIKey is PJQSQRBQKOZPGU-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12ClFN2O/c1-6-3-7(9(13)4-8(6)12)11(2)5-16-10(14)15-11/h3-4H,5H2,1-2H3,(H2,14,15)/t11-/m1/s1.
What are the key properties of (4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine?
(4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine has a molecular weight of 242.68 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chloro-2-fluoro-5-methylphenyl)-4-methyl-5H-1,3-oxazol-2-amine is sourced from PubChem (CID 59323772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).