(3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol

C13H18ClFO — CID 138375703

IUPAC(3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol
SMILESOCC[C@](F)(CCCCCl)c1ccccc1
InChIInChI=1S/C13H18ClFO/c14-10-5-4-8-13(15,9-11-16)12-6-2-1-3-7-12/h1-3,6-7,16H,4-5,8-11H2/t13-/m1/s1
InChIKeyCJHPPUQEIDUQDS-CYBMUJFWSA-N
MW244.74 g/mol
LogP3.64
Rot. Bonds7

About (3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol

(3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol (PubChem CID 138375703) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is (3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol.

Molecular Properties

Compound Name(3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol
PubChem CID138375703
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name(3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol
SMILESOCC[C@](F)(CCCCCl)c1ccccc1
InChIInChI=1S/C13H18ClFO/c14-10-5-4-8-13(15,9-11-16)12-6-2-1-3-7-12/h1-3,6-7,16H,4-5,8-11H2/t13-/m1/s1
InChIKeyCJHPPUQEIDUQDS-CYBMUJFWSA-N
XLogP3.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol?
The IUPAC name of (3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol (CID 138375703) is (3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol.
What is the SMILES notation for (3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol?
The canonical SMILES for (3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol is OCC[C@](F)(CCCCCl)c1ccccc1.
What is the InChIKey of (3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol?
The InChIKey is CJHPPUQEIDUQDS-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18ClFO/c14-10-5-4-8-13(15,9-11-16)12-6-2-1-3-7-12/h1-3,6-7,16H,4-5,8-11H2/t13-/m1/s1.
What are the key properties of (3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol?
(3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol has a molecular weight of 244.74 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-chloro-3-fluoro-3-phenylheptan-1-ol is sourced from PubChem (CID 138375703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).