7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine

C21H21FN2O — CID 139771063

IUPAC7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
SMILESCN(C)c1onc2c1CCCC2c1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C21H21FN2O/c1-24(2)21-18-10-6-9-17(20(18)23-25-21)16-12-11-15(13-19(16)22)14-7-4-3-5-8-14/h3-5,7-8,11-13,17H,6,9-10H2,1-2H3
InChIKeyBZYAEPAKAXZUEA-UHFFFAOYSA-N
MW336.41 g/mol
LogP5.01
Rot. Bonds3

About 7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine

7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine (PubChem CID 139771063) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine.

Molecular Properties

Compound Name7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
PubChem CID139771063
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
SMILESCN(C)c1onc2c1CCCC2c1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C21H21FN2O/c1-24(2)21-18-10-6-9-17(20(18)23-25-21)16-12-11-15(13-19(16)22)14-7-4-3-5-8-14/h3-5,7-8,11-13,17H,6,9-10H2,1-2H3
InChIKeyBZYAEPAKAXZUEA-UHFFFAOYSA-N
XLogP5.01
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
The IUPAC name of 7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine (CID 139771063) is 7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine.
What is the SMILES notation for 7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
The canonical SMILES for 7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine is CN(C)c1onc2c1CCCC2c1ccc(-c2ccccc2)cc1F.
What is the InChIKey of 7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
The InChIKey is BZYAEPAKAXZUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-24(2)21-18-10-6-9-17(20(18)23-25-21)16-12-11-15(13-19(16)22)14-7-4-3-5-8-14/h3-5,7-8,11-13,17H,6,9-10H2,1-2H3.
What are the key properties of 7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine has a molecular weight of 336.41 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-4-phenylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine is sourced from PubChem (CID 139771063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).