(4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine

C11H13ClFN3O — CID 25016802

IUPAC(4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCN(C[C@H]1COC(N)=N1)c1ccc(Cl)cc1F
InChIInChI=1S/C11H13ClFN3O/c1-16(5-8-6-17-11(14)15-8)10-3-2-7(12)4-9(10)13/h2-4,8H,5-6H2,1H3,(H2,14,15)/t8-/m0/s1
InChIKeyYKRUHGPJJUTCSW-QMMMGPOBSA-N
MW257.70 g/mol
LogP1.63
Rot. Bonds3

About (4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 25016802) has the molecular formula C11H13ClFN3O and a molecular weight of 257.70 g/mol. Its IUPAC name is (4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID25016802
Molecular FormulaC11H13ClFN3O
Molecular Weight257.70 g/mol
Exact Mass257.07
IUPAC Name(4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCN(C[C@H]1COC(N)=N1)c1ccc(Cl)cc1F
InChIInChI=1S/C11H13ClFN3O/c1-16(5-8-6-17-11(14)15-8)10-3-2-7(12)4-9(10)13/h2-4,8H,5-6H2,1H3,(H2,14,15)/t8-/m0/s1
InChIKeyYKRUHGPJJUTCSW-QMMMGPOBSA-N
XLogP1.63
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 25016802) is (4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is CN(C[C@H]1COC(N)=N1)c1ccc(Cl)cc1F.
What is the InChIKey of (4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is YKRUHGPJJUTCSW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13ClFN3O/c1-16(5-8-6-17-11(14)15-8)10-3-2-7(12)4-9(10)13/h2-4,8H,5-6H2,1H3,(H2,14,15)/t8-/m0/s1.
What are the key properties of (4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 257.70 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-chloro-2-fluoro-N-methylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 25016802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).