4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine

C18H18F2N2O — CID 71242009

IUPAC4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine
SMILESCCNc1ccc2c(c1)OC(C)(C)N=C2c1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O/c1-4-21-12-6-7-13-16(10-12)23-18(2,3)22-17(13)11-5-8-14(19)15(20)9-11/h5-10,21H,4H2,1-3H3
InChIKeyWQPMWSXTPWTCEJ-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.36
Rot. Bonds3

About 4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine

4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine (PubChem CID 71242009) has the molecular formula C18H18F2N2O and a molecular weight of 316.35 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine
PubChem CID71242009
Molecular FormulaC18H18F2N2O
Molecular Weight316.35 g/mol
Exact Mass316.14
IUPAC Name4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine
SMILESCCNc1ccc2c(c1)OC(C)(C)N=C2c1ccc(F)c(F)c1
InChIInChI=1S/C18H18F2N2O/c1-4-21-12-6-7-13-16(10-12)23-18(2,3)22-17(13)11-5-8-14(19)15(20)9-11/h5-10,21H,4H2,1-3H3
InChIKeyWQPMWSXTPWTCEJ-UHFFFAOYSA-N
XLogP4.36
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine?
The IUPAC name of 4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine (CID 71242009) is 4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine.
What is the SMILES notation for 4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine?
The canonical SMILES for 4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine is CCNc1ccc2c(c1)OC(C)(C)N=C2c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine?
The InChIKey is WQPMWSXTPWTCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O/c1-4-21-12-6-7-13-16(10-12)23-18(2,3)22-17(13)11-5-8-14(19)15(20)9-11/h5-10,21H,4H2,1-3H3.
What are the key properties of 4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine?
4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine has a molecular weight of 316.35 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-N-ethyl-2,2-dimethyl-1,3-benzoxazin-7-amine is sourced from PubChem (CID 71242009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).