2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C17H12F6N2O — CID 87434703

IUPAC2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1cccc2c1ccc1c(N)ccc(C(O)(C(F)(F)F)C(F)(F)F)c12
InChIInChI=1S/C17H12F6N2O/c18-16(19,20)15(26,17(21,22)23)11-6-7-13(25)10-5-4-8-9(14(10)11)2-1-3-12(8)24/h1-7,26H,24-25H2
InChIKeyPLXYRMNCISNIST-UHFFFAOYSA-N
MW374.28 g/mol
LogP4.47
Rot. Bonds1

About 2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 87434703) has the molecular formula C17H12F6N2O and a molecular weight of 374.28 g/mol. Its IUPAC name is 2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID87434703
Molecular FormulaC17H12F6N2O
Molecular Weight374.28 g/mol
Exact Mass374.09
IUPAC Name2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1cccc2c1ccc1c(N)ccc(C(O)(C(F)(F)F)C(F)(F)F)c12
InChIInChI=1S/C17H12F6N2O/c18-16(19,20)15(26,17(21,22)23)11-6-7-13(25)10-5-4-8-9(14(10)11)2-1-3-12(8)24/h1-7,26H,24-25H2
InChIKeyPLXYRMNCISNIST-UHFFFAOYSA-N
XLogP4.47
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 87434703) is 2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1cccc2c1ccc1c(N)ccc(C(O)(C(F)(F)F)C(F)(F)F)c12.
What is the InChIKey of 2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is PLXYRMNCISNIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O/c18-16(19,20)15(26,17(21,22)23)11-6-7-13(25)10-5-4-8-9(14(10)11)2-1-3-12(8)24/h1-7,26H,24-25H2.
What are the key properties of 2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 374.28 g/mol, XLogP of 4.47, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,8-diaminophenanthren-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 87434703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).