(3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine

C16H13BrF3NO — CID 125486624

IUPAC(3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESFC(F)(F)c1ccc(C[C@H]2COc3ccc(Br)cc3N2)cc1
InChIInChI=1S/C16H13BrF3NO/c17-12-5-6-15-14(8-12)21-13(9-22-15)7-10-1-3-11(4-2-10)16(18,19)20/h1-6,8,13,21H,7,9H2/t13-/m0/s1
InChIKeyHWWWMCSJVYHRRX-ZDUSSCGKSA-N
MW372.18 g/mol
LogP4.88
Rot. Bonds2

About (3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine

(3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 125486624) has the molecular formula C16H13BrF3NO and a molecular weight of 372.18 g/mol. Its IUPAC name is (3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID125486624
Molecular FormulaC16H13BrF3NO
Molecular Weight372.18 g/mol
Exact Mass371.01
IUPAC Name(3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESFC(F)(F)c1ccc(C[C@H]2COc3ccc(Br)cc3N2)cc1
InChIInChI=1S/C16H13BrF3NO/c17-12-5-6-15-14(8-12)21-13(9-22-15)7-10-1-3-11(4-2-10)16(18,19)20/h1-6,8,13,21H,7,9H2/t13-/m0/s1
InChIKeyHWWWMCSJVYHRRX-ZDUSSCGKSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine (CID 125486624) is (3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine is FC(F)(F)c1ccc(C[C@H]2COc3ccc(Br)cc3N2)cc1.
What is the InChIKey of (3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is HWWWMCSJVYHRRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13BrF3NO/c17-12-5-6-15-14(8-12)21-13(9-22-15)7-10-1-3-11(4-2-10)16(18,19)20/h1-6,8,13,21H,7,9H2/t13-/m0/s1.
What are the key properties of (3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine?
(3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 372.18 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 125486624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).