(4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C19H13ClF5N3O2 — CID 86279476

IUPAC(4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(-c3nc4ccc(Cl)cc4o3)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C19H13ClF5N3O2/c20-10-2-4-13-14(6-10)29-16(27-13)9-1-3-12(22)11(5-9)18(8-21)7-15(19(23,24)25)30-17(26)28-18/h1-6,15H,7-8H2,(H2,26,28)/t15-,18+/m0/s1
InChIKeySBFYDEMGEKSXPD-MAUKXSAKSA-N
MW445.78 g/mol
LogP5.12
Rot. Bonds3

About (4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 86279476) has the molecular formula C19H13ClF5N3O2 and a molecular weight of 445.78 g/mol. Its IUPAC name is (4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID86279476
Molecular FormulaC19H13ClF5N3O2
Molecular Weight445.78 g/mol
Exact Mass445.06
IUPAC Name(4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESNC1=N[C@](CF)(c2cc(-c3nc4ccc(Cl)cc4o3)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C19H13ClF5N3O2/c20-10-2-4-13-14(6-10)29-16(27-13)9-1-3-12(22)11(5-9)18(8-21)7-15(19(23,24)25)30-17(26)28-18/h1-6,15H,7-8H2,(H2,26,28)/t15-,18+/m0/s1
InChIKeySBFYDEMGEKSXPD-MAUKXSAKSA-N
XLogP5.12
TPSA73.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 86279476) is (4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(-c3nc4ccc(Cl)cc4o3)ccc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is SBFYDEMGEKSXPD-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H13ClF5N3O2/c20-10-2-4-13-14(6-10)29-16(27-13)9-1-3-12(22)11(5-9)18(8-21)7-15(19(23,24)25)30-17(26)28-18/h1-6,15H,7-8H2,(H2,26,28)/t15-,18+/m0/s1.
What are the key properties of (4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 445.78 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 86279476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).