1-chloro-3-(18F)fluoropropan-2-ol

C3H6ClFO — CID 59622889

IUPAC1-chloro-3-(18F)fluoropropan-2-ol
SMILESOC(C[18F])CCl
InChIInChI=1S/C3H6ClFO/c4-1-3(6)2-5/h3,6H,1-2H2/i5-1
InChIKeyZNKJYZHZWALQNX-SFIIULIVSA-N
MW111.53 g/mol
LogP0.56
Rot. Bonds2

About 1-chloro-3-(18F)fluoropropan-2-ol

1-chloro-3-(18F)fluoropropan-2-ol (PubChem CID 59622889) has the molecular formula C3H6ClFO and a molecular weight of 111.53 g/mol. Its IUPAC name is 1-chloro-3-(18F)fluoropropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(18F)fluoropropan-2-ol
PubChem CID59622889
Molecular FormulaC3H6ClFO
Molecular Weight111.53 g/mol
Exact Mass111.01
IUPAC Name1-chloro-3-(18F)fluoropropan-2-ol
SMILESOC(C[18F])CCl
InChIInChI=1S/C3H6ClFO/c4-1-3(6)2-5/h3,6H,1-2H2/i5-1
InChIKeyZNKJYZHZWALQNX-SFIIULIVSA-N
XLogP0.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.53
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dichloro-2-propanol
CID 7289
1-Chloro-2-propanol
CID 31370
1-Chloro-3-fluoro-2-propanol
CID 92107
(R)-1-Chloro-2-propanol
CID 6999046
2-Propanol, 1-chloro-, (2S)-
CID 641044
1-Chloro-3-fluoro-2-propanol mixt. with 1,3-difluoro-2-propanol
CID 197109
1,3-Dichloro(~2~H_5_)propan-2-ol
CID 57369126
CID 155528753
CID 155528753
CID 155557300
CID 155557300
(2R)-1-chloro-3-fluoropropan-2-ol
CID 6999824
1,1,1-Trichloro-3-fluoropropan-2-ol
CID 14416336
3-Chloro-2-hydroxy propyl sodium
CID 141505876

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(18F)fluoropropan-2-ol?
The IUPAC name of 1-chloro-3-(18F)fluoropropan-2-ol (CID 59622889) is 1-chloro-3-(18F)fluoropropan-2-ol.
What is the SMILES notation for 1-chloro-3-(18F)fluoropropan-2-ol?
The canonical SMILES for 1-chloro-3-(18F)fluoropropan-2-ol is OC(C[18F])CCl.
What is the InChIKey of 1-chloro-3-(18F)fluoropropan-2-ol?
The InChIKey is ZNKJYZHZWALQNX-SFIIULIVSA-N. The full InChI is InChI=1S/C3H6ClFO/c4-1-3(6)2-5/h3,6H,1-2H2/i5-1.
What are the key properties of 1-chloro-3-(18F)fluoropropan-2-ol?
1-chloro-3-(18F)fluoropropan-2-ol has a molecular weight of 111.53 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(18F)fluoropropan-2-ol is sourced from PubChem (CID 59622889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).