2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

C19H28F3NO3 — CID 70963783

IUPAC2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCC/C=C/COc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F
InChIInChI=1S/C19H28F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h5-8,12,24-25H,2-4,9-11,13-14,23H2,1H3/b6-5+
InChIKeyMSHQUKPULHSDSL-AATRIKPKSA-N
MW375.43 g/mol
LogP3.45
Rot. Bonds11

About 2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 70963783) has the molecular formula C19H28F3NO3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
PubChem CID70963783
Molecular FormulaC19H28F3NO3
Molecular Weight375.43 g/mol
Exact Mass375.20
IUPAC Name2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCC/C=C/COc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F
InChIInChI=1S/C19H28F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h5-8,12,24-25H,2-4,9-11,13-14,23H2,1H3/b6-5+
InChIKeyMSHQUKPULHSDSL-AATRIKPKSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (CID 70963783) is 2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is CCCC/C=C/COc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F.
What is the InChIKey of 2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is MSHQUKPULHSDSL-AATRIKPKSA-N. The full InChI is InChI=1S/C19H28F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h5-8,12,24-25H,2-4,9-11,13-14,23H2,1H3/b6-5+.
What are the key properties of 2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 375.43 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 70963783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).