N-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine

C19H18F4N2O — CID 71242014

IUPACN-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine
SMILESCCNc1ccc2c(c1)OC(C)(C)N=C2c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H18F4N2O/c1-4-24-12-6-7-13-16(10-12)26-18(2,3)25-17(13)11-5-8-15(20)14(9-11)19(21,22)23/h5-10,24H,4H2,1-3H3
InChIKeyGZJAHXWILZYTSO-UHFFFAOYSA-N
MW366.36 g/mol
LogP5.24
Rot. Bonds3

About N-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine

N-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine (PubChem CID 71242014) has the molecular formula C19H18F4N2O and a molecular weight of 366.36 g/mol. Its IUPAC name is N-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine.

Molecular Properties

Compound NameN-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine
PubChem CID71242014
Molecular FormulaC19H18F4N2O
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC NameN-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine
SMILESCCNc1ccc2c(c1)OC(C)(C)N=C2c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H18F4N2O/c1-4-24-12-6-7-13-16(10-12)26-18(2,3)25-17(13)11-5-8-15(20)14(9-11)19(21,22)23/h5-10,24H,4H2,1-3H3
InChIKeyGZJAHXWILZYTSO-UHFFFAOYSA-N
XLogP5.24
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.36
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine?
The IUPAC name of N-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine (CID 71242014) is N-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine.
What is the SMILES notation for N-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine?
The canonical SMILES for N-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine is CCNc1ccc2c(c1)OC(C)(C)N=C2c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine?
The InChIKey is GZJAHXWILZYTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O/c1-4-24-12-6-7-13-16(10-12)26-18(2,3)25-17(13)11-5-8-15(20)14(9-11)19(21,22)23/h5-10,24H,4H2,1-3H3.
What are the key properties of N-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine?
N-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine has a molecular weight of 366.36 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-benzoxazin-7-amine is sourced from PubChem (CID 71242014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).