1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride

C21H18ClFN2O — CID 18357475

IUPAC1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
SMILESCl.NC(Cc1ccc(F)cc1)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C21H17FN2O.ClH/c22-15-11-9-14(10-12-15)13-19(23)16-5-1-2-6-17(16)21-18-7-3-4-8-20(18)25-24-21;/h1-12,19H,13,23H2;1H
InChIKeyKKVIGLAEPYIGJS-UHFFFAOYSA-N
MW368.84 g/mol
LogP5.30
Rot. Bonds4

About 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride

1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride (PubChem CID 18357475) has the molecular formula C21H18ClFN2O and a molecular weight of 368.84 g/mol. Its IUPAC name is 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
PubChem CID18357475
Molecular FormulaC21H18ClFN2O
Molecular Weight368.84 g/mol
Exact Mass368.11
IUPAC Name1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
SMILESCl.NC(Cc1ccc(F)cc1)c1ccccc1-c1noc2ccccc12
InChIInChI=1S/C21H17FN2O.ClH/c22-15-11-9-14(10-12-15)13-19(23)16-5-1-2-6-17(16)21-18-7-3-4-8-20(18)25-24-21;/h1-12,19H,13,23H2;1H
InChIKeyKKVIGLAEPYIGJS-UHFFFAOYSA-N
XLogP5.30
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.84
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride?
The IUPAC name of 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride (CID 18357475) is 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride.
What is the SMILES notation for 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride?
The canonical SMILES for 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride is Cl.NC(Cc1ccc(F)cc1)c1ccccc1-c1noc2ccccc12.
What is the InChIKey of 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride?
The InChIKey is KKVIGLAEPYIGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O.ClH/c22-15-11-9-14(10-12-15)13-19(23)16-5-1-2-6-17(16)21-18-7-3-4-8-20(18)25-24-21;/h1-12,19H,13,23H2;1H.
What are the key properties of 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride?
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride has a molecular weight of 368.84 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride is sourced from PubChem (CID 18357475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).