[5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine

C16H16ClFN2O — CID 68545178

IUPAC[5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine
SMILESCc1cc(Cl)ccc1-c1cc(F)cc2c1NC(CN)CO2
InChIInChI=1S/C16H16ClFN2O/c1-9-4-10(17)2-3-13(9)14-5-11(18)6-15-16(14)20-12(7-19)8-21-15/h2-6,12,20H,7-8,19H2,1H3
InChIKeyNKRZSMLQDRFZHT-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.59
Rot. Bonds2

About [5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine

[5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine (PubChem CID 68545178) has the molecular formula C16H16ClFN2O and a molecular weight of 306.77 g/mol. Its IUPAC name is [5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine
PubChem CID68545178
Molecular FormulaC16H16ClFN2O
Molecular Weight306.77 g/mol
Exact Mass306.09
IUPAC Name[5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine
SMILESCc1cc(Cl)ccc1-c1cc(F)cc2c1NC(CN)CO2
InChIInChI=1S/C16H16ClFN2O/c1-9-4-10(17)2-3-13(9)14-5-11(18)6-15-16(14)20-12(7-19)8-21-15/h2-6,12,20H,7-8,19H2,1H3
InChIKeyNKRZSMLQDRFZHT-UHFFFAOYSA-N
XLogP3.59
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine?
The IUPAC name of [5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine (CID 68545178) is [5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine.
What is the SMILES notation for [5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine?
The canonical SMILES for [5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine is Cc1cc(Cl)ccc1-c1cc(F)cc2c1NC(CN)CO2.
What is the InChIKey of [5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine?
The InChIKey is NKRZSMLQDRFZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O/c1-9-4-10(17)2-3-13(9)14-5-11(18)6-15-16(14)20-12(7-19)8-21-15/h2-6,12,20H,7-8,19H2,1H3.
What are the key properties of [5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine?
[5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine has a molecular weight of 306.77 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine is sourced from PubChem (CID 68545178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).