6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine

C18H16F4N4O2 — CID 146454016

IUPAC6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine
SMILESNC/C(=C/F)COc1ccc2nc(NCc3ccc(C(F)(F)F)nc3)oc2c1
InChIInChI=1S/C18H16F4N4O2/c19-6-12(7-23)10-27-13-2-3-14-15(5-13)28-17(26-14)25-9-11-1-4-16(24-8-11)18(20,21)22/h1-6,8H,7,9-10,23H2,(H,25,26)/b12-6-
InChIKeyGMESSFBNXUMNCB-SDQBBNPISA-N
MW396.34 g/mol
LogP4.04
Rot. Bonds7

About 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine

6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine (PubChem CID 146454016) has the molecular formula C18H16F4N4O2 and a molecular weight of 396.34 g/mol. Its IUPAC name is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine
PubChem CID146454016
Molecular FormulaC18H16F4N4O2
Molecular Weight396.34 g/mol
Exact Mass396.12
IUPAC Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine
SMILESNC/C(=C/F)COc1ccc2nc(NCc3ccc(C(F)(F)F)nc3)oc2c1
InChIInChI=1S/C18H16F4N4O2/c19-6-12(7-23)10-27-13-2-3-14-15(5-13)28-17(26-14)25-9-11-1-4-16(24-8-11)18(20,21)22/h1-6,8H,7,9-10,23H2,(H,25,26)/b12-6-
InChIKeyGMESSFBNXUMNCB-SDQBBNPISA-N
XLogP4.04
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine (CID 146454016) is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine is NC/C(=C/F)COc1ccc2nc(NCc3ccc(C(F)(F)F)nc3)oc2c1.
What is the InChIKey of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine?
The InChIKey is GMESSFBNXUMNCB-SDQBBNPISA-N. The full InChI is InChI=1S/C18H16F4N4O2/c19-6-12(7-23)10-27-13-2-3-14-15(5-13)28-17(26-14)25-9-11-1-4-16(24-8-11)18(20,21)22/h1-6,8H,7,9-10,23H2,(H,25,26)/b12-6-.
What are the key properties of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine?
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine has a molecular weight of 396.34 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 146454016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).