N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine

C23H21FN2O2 — CID 67527305

IUPACN-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine
SMILESCc1cc(CNc2noc3cc(F)ccc23)cc(C)c1OCc1ccccc1
InChIInChI=1S/C23H21FN2O2/c1-15-10-18(11-16(2)22(15)27-14-17-6-4-3-5-7-17)13-25-23-20-9-8-19(24)12-21(20)28-26-23/h3-12H,13-14H2,1-2H3,(H,25,26)
InChIKeyMWEYLIZUDJXPPN-UHFFFAOYSA-N
MW376.43 g/mol
LogP5.77
Rot. Bonds6

About N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine

N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine (PubChem CID 67527305) has the molecular formula C23H21FN2O2 and a molecular weight of 376.43 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine
PubChem CID67527305
Molecular FormulaC23H21FN2O2
Molecular Weight376.43 g/mol
Exact Mass376.16
IUPAC NameN-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine
SMILESCc1cc(CNc2noc3cc(F)ccc23)cc(C)c1OCc1ccccc1
InChIInChI=1S/C23H21FN2O2/c1-15-10-18(11-16(2)22(15)27-14-17-6-4-3-5-7-17)13-25-23-20-9-8-19(24)12-21(20)28-26-23/h3-12H,13-14H2,1-2H3,(H,25,26)
InChIKeyMWEYLIZUDJXPPN-UHFFFAOYSA-N
XLogP5.77
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine?
The IUPAC name of N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine (CID 67527305) is N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine?
The canonical SMILES for N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine is Cc1cc(CNc2noc3cc(F)ccc23)cc(C)c1OCc1ccccc1.
What is the InChIKey of N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine?
The InChIKey is MWEYLIZUDJXPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2/c1-15-10-18(11-16(2)22(15)27-14-17-6-4-3-5-7-17)13-25-23-20-9-8-19(24)12-21(20)28-26-23/h3-12H,13-14H2,1-2H3,(H,25,26).
What are the key properties of N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine?
N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine has a molecular weight of 376.43 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-6-fluoro-1,2-benzoxazol-3-amine is sourced from PubChem (CID 67527305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).