3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride

C12H13ClF3N3O2 — CID 67979246

IUPAC3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride
SMILESCl.NC(=O)c1ccc(F)c([C@@]2(C(F)F)COCC(N)=N2)c1
InChIInChI=1S/C12H12F3N3O2.ClH/c13-8-2-1-6(10(17)19)3-7(8)12(11(14)15)5-20-4-9(16)18-12;/h1-3,11H,4-5H2,(H2,16,18)(H2,17,19);1H/t12-;/m1./s1
InChIKeyPQIQDTQPNAQKBH-UTONKHPSSA-N
MW323.70 g/mol
LogP1.19
Rot. Bonds3

About 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride

3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride (PubChem CID 67979246) has the molecular formula C12H13ClF3N3O2 and a molecular weight of 323.70 g/mol. Its IUPAC name is 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound Name3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride
PubChem CID67979246
Molecular FormulaC12H13ClF3N3O2
Molecular Weight323.70 g/mol
Exact Mass323.06
IUPAC Name3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride
SMILESCl.NC(=O)c1ccc(F)c([C@@]2(C(F)F)COCC(N)=N2)c1
InChIInChI=1S/C12H12F3N3O2.ClH/c13-8-2-1-6(10(17)19)3-7(8)12(11(14)15)5-20-4-9(16)18-12;/h1-3,11H,4-5H2,(H2,16,18)(H2,17,19);1H/t12-;/m1./s1
InChIKeyPQIQDTQPNAQKBH-UTONKHPSSA-N
XLogP1.19
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride?
The IUPAC name of 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride (CID 67979246) is 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride?
The canonical SMILES for 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride is Cl.NC(=O)c1ccc(F)c([C@@]2(C(F)F)COCC(N)=N2)c1.
What is the InChIKey of 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride?
The InChIKey is PQIQDTQPNAQKBH-UTONKHPSSA-N. The full InChI is InChI=1S/C12H12F3N3O2.ClH/c13-8-2-1-6(10(17)19)3-7(8)12(11(14)15)5-20-4-9(16)18-12;/h1-3,11H,4-5H2,(H2,16,18)(H2,17,19);1H/t12-;/m1./s1.
What are the key properties of 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride?
3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride has a molecular weight of 323.70 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 67979246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).