(2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol

C9H16ClF3O6 — CID 171482355

IUPAC(2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol
SMILESOC[C@](O)(CF)[C@@H](O)[C@@](O)(CF)[C@@H](O)C(O)(Cl)CF
InChIInChI=1S/C9H16ClF3O6/c10-9(19,3-13)6(16)8(18,2-12)5(15)7(17,1-11)4-14/h5-6,14-19H,1-4H2/t5-,6-,7-,8+,9?/m1/s1
InChIKeyIPJSWCPDKRWTSB-NBTWYFBKSA-N
MW312.67 g/mol
LogP-2.00
Rot. Bonds8

About (2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol

(2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol (PubChem CID 171482355) has the molecular formula C9H16ClF3O6 and a molecular weight of 312.67 g/mol. Its IUPAC name is (2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol
PubChem CID171482355
Molecular FormulaC9H16ClF3O6
Molecular Weight312.67 g/mol
Exact Mass312.06
IUPAC Name(2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol
SMILESOC[C@](O)(CF)[C@@H](O)[C@@](O)(CF)[C@@H](O)C(O)(Cl)CF
InChIInChI=1S/C9H16ClF3O6/c10-9(19,3-13)6(16)8(18,2-12)5(15)7(17,1-11)4-14/h5-6,14-19H,1-4H2/t5-,6-,7-,8+,9?/m1/s1
InChIKeyIPJSWCPDKRWTSB-NBTWYFBKSA-N
XLogP-2.00
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.67
LogP ≤ 5-2.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

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1-fluoro-2-(fluoromethyl)-3-methylpentan-2-ol
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(3R)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)pentan-2-one
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CID 8259
1,3-difluoropropan-2-ol
CID 159459555
2,3-dichloro-2-fluoropropan-1-ol
CID 55300893
2,2,3,3-tetrafluoropropan-1-ol;hydrate
CID 141297576
2-chloro-1,2,2-trifluoroethanol
CID 57117523
1-amino-2-ethylpropane-1,2,3-triol
CID 118051862
2,2,3,3,4,4,5,5,7,8,8,8-dodecafluoro-7-(trifluoromethyl)octane-1,6-diol
CID 12933465

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol?
The IUPAC name of (2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol (CID 171482355) is (2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol is OC[C@](O)(CF)[C@@H](O)[C@@](O)(CF)[C@@H](O)C(O)(Cl)CF.
What is the InChIKey of (2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol?
The InChIKey is IPJSWCPDKRWTSB-NBTWYFBKSA-N. The full InChI is InChI=1S/C9H16ClF3O6/c10-9(19,3-13)6(16)8(18,2-12)5(15)7(17,1-11)4-14/h5-6,14-19H,1-4H2/t5-,6-,7-,8+,9?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol?
(2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol has a molecular weight of 312.67 g/mol, XLogP of -2.00, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-6-chloro-7-fluoro-2,4-bis(fluoromethyl)heptane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 171482355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).