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

C12H15ClFN3O — CID 25016801

IUPAC(4S)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCCN(C[C@H]1COC(N)=N1)c1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFN3O/c1-2-17(6-9-7-18-12(15)16-9)11-4-3-8(13)5-10(11)14/h3-5,9H,2,6-7H2,1H3,(H2,15,16)/t9-/m0/s1
InChIKeyFUQFHBVZDAPGMK-VIFPVBQESA-N
MW271.72 g/mol
LogP2.02
Rot. Bonds4

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

(4S)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 25016801) has the molecular formula C12H15ClFN3O and a molecular weight of 271.72 g/mol. Its IUPAC name is (4S)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID25016801
Molecular FormulaC12H15ClFN3O
Molecular Weight271.72 g/mol
Exact Mass271.09
IUPAC Name(4S)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCCN(C[C@H]1COC(N)=N1)c1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFN3O/c1-2-17(6-9-7-18-12(15)16-9)11-4-3-8(13)5-10(11)14/h3-5,9H,2,6-7H2,1H3,(H2,15,16)/t9-/m0/s1
InChIKeyFUQFHBVZDAPGMK-VIFPVBQESA-N
XLogP2.02
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.02
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-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 25016801) is (4S)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is CCN(C[C@H]1COC(N)=N1)c1ccc(Cl)cc1F.
What is the InChIKey of (4S)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is FUQFHBVZDAPGMK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15ClFN3O/c1-2-17(6-9-7-18-12(15)16-9)11-4-3-8(13)5-10(11)14/h3-5,9H,2,6-7H2,1H3,(H2,15,16)/t9-/m0/s1.
What are the key properties of (4S)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 271.72 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 25016801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).