(4S)-1,1-difluorononan-4-ol

C9H18F2O — CID 102090608

IUPAC(4S)-1,1-difluorononan-4-ol
SMILESCCCCC[C@H](O)CCC(F)F
InChIInChI=1S/C9H18F2O/c1-2-3-4-5-8(12)6-7-9(10)11/h8-9,12H,2-7H2,1H3/t8-/m0/s1
InChIKeyQBFGCDXNWUWCAD-QMMMGPOBSA-N
MW180.24 g/mol
LogP2.97
Rot. Bonds7

About (4S)-1,1-difluorononan-4-ol

(4S)-1,1-difluorononan-4-ol (PubChem CID 102090608) has the molecular formula C9H18F2O and a molecular weight of 180.24 g/mol. Its IUPAC name is (4S)-1,1-difluorononan-4-ol.

Molecular Properties

Compound Name(4S)-1,1-difluorononan-4-ol
PubChem CID102090608
Molecular FormulaC9H18F2O
Molecular Weight180.24 g/mol
Exact Mass180.13
IUPAC Name(4S)-1,1-difluorononan-4-ol
SMILESCCCCC[C@H](O)CCC(F)F
InChIInChI=1S/C9H18F2O/c1-2-3-4-5-8(12)6-7-9(10)11/h8-9,12H,2-7H2,1H3/t8-/m0/s1
InChIKeyQBFGCDXNWUWCAD-QMMMGPOBSA-N
XLogP2.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-1,1-difluorononan-4-ol?
The IUPAC name of (4S)-1,1-difluorononan-4-ol (CID 102090608) is (4S)-1,1-difluorononan-4-ol.
What is the SMILES notation for (4S)-1,1-difluorononan-4-ol?
The canonical SMILES for (4S)-1,1-difluorononan-4-ol is CCCCC[C@H](O)CCC(F)F.
What is the InChIKey of (4S)-1,1-difluorononan-4-ol?
The InChIKey is QBFGCDXNWUWCAD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18F2O/c1-2-3-4-5-8(12)6-7-9(10)11/h8-9,12H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (4S)-1,1-difluorononan-4-ol?
(4S)-1,1-difluorononan-4-ol has a molecular weight of 180.24 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,1-difluorononan-4-ol is sourced from PubChem (CID 102090608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).