4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine

C17H16F4N2O — CID 141180824

IUPAC4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine
SMILESCC1(C)CN(c2ccc(F)cc2)c2c(cc(N)cc2C(F)(F)F)O1
InChIInChI=1S/C17H16F4N2O/c1-16(2)9-23(12-5-3-10(18)4-6-12)15-13(17(19,20)21)7-11(22)8-14(15)24-16/h3-8H,9,22H2,1-2H3
InChIKeyNDALVIZCJDBWDB-UHFFFAOYSA-N
MW340.32 g/mol
LogP4.74
Rot. Bonds1

About 4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine

4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine (PubChem CID 141180824) has the molecular formula C17H16F4N2O and a molecular weight of 340.32 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine
PubChem CID141180824
Molecular FormulaC17H16F4N2O
Molecular Weight340.32 g/mol
Exact Mass340.12
IUPAC Name4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine
SMILESCC1(C)CN(c2ccc(F)cc2)c2c(cc(N)cc2C(F)(F)F)O1
InChIInChI=1S/C17H16F4N2O/c1-16(2)9-23(12-5-3-10(18)4-6-12)15-13(17(19,20)21)7-11(22)8-14(15)24-16/h3-8H,9,22H2,1-2H3
InChIKeyNDALVIZCJDBWDB-UHFFFAOYSA-N
XLogP4.74
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine?
The IUPAC name of 4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine (CID 141180824) is 4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine?
The canonical SMILES for 4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine is CC1(C)CN(c2ccc(F)cc2)c2c(cc(N)cc2C(F)(F)F)O1.
What is the InChIKey of 4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine?
The InChIKey is NDALVIZCJDBWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O/c1-16(2)9-23(12-5-3-10(18)4-6-12)15-13(17(19,20)21)7-11(22)8-14(15)24-16/h3-8H,9,22H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine?
4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine has a molecular weight of 340.32 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2,2-dimethyl-5-(trifluoromethyl)-3H-1,4-benzoxazin-7-amine is sourced from PubChem (CID 141180824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).