2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol

C16H19F2NO3 — CID 170298859

IUPAC2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol
SMILESOC(O)CNC(O)C1=CCC2C(=C1)C1=C(C=CCC1)C2(F)F
InChIInChI=1S/C16H19F2NO3/c17-16(18)12-4-2-1-3-10(12)11-7-9(5-6-13(11)16)15(22)19-8-14(20)21/h2,4-5,7,13-15,19-22H,1,3,6,8H2
InChIKeyCRENBKZKRUGRAE-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.37
Rot. Bonds4

About 2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol

2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol (PubChem CID 170298859) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol.

Molecular Properties

Compound Name2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol
PubChem CID170298859
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol
SMILESOC(O)CNC(O)C1=CCC2C(=C1)C1=C(C=CCC1)C2(F)F
InChIInChI=1S/C16H19F2NO3/c17-16(18)12-4-2-1-3-10(12)11-7-9(5-6-13(11)16)15(22)19-8-14(20)21/h2,4-5,7,13-15,19-22H,1,3,6,8H2
InChIKeyCRENBKZKRUGRAE-UHFFFAOYSA-N
XLogP1.37
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol with MolForge

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Related Compounds

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tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate
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5-(2-fluorocyclohexa-1,3-dien-1-yl)-3a,4-dihydro-3H-pyrazolo[1,5-a]pyrimidin-7-one
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6,9,9-trimethyl-3,4-dihydrofluorene
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Frequently Asked Questions

What is the IUPAC name of 2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol?
The IUPAC name of 2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol (CID 170298859) is 2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol.
What is the SMILES notation for 2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol?
The canonical SMILES for 2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol is OC(O)CNC(O)C1=CCC2C(=C1)C1=C(C=CCC1)C2(F)F.
What is the InChIKey of 2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol?
The InChIKey is CRENBKZKRUGRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c17-16(18)12-4-2-1-3-10(12)11-7-9(5-6-13(11)16)15(22)19-8-14(20)21/h2,4-5,7,13-15,19-22H,1,3,6,8H2.
What are the key properties of 2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol?
2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol has a molecular weight of 311.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(9,9-difluoro-1,5,6,9a-tetrahydrofluoren-3-yl)-hydroxymethyl]amino]ethane-1,1-diol is sourced from PubChem (CID 170298859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).