cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol

C19H20F2O2 — CID 101158460

IUPACcis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol
SMILESO[C@]1(c2ccc(F)cc2)CCC[C@@](O)(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20F2O2/c20-16-6-2-14(3-7-16)18(22)10-1-11-19(23,13-12-18)15-4-8-17(21)9-5-15/h2-9,22-23H,1,10-13H2/t18-,19+
InChIKeyBCWSKUZFXAOFBV-KDURUIRLSA-N
MW318.36 g/mol
LogP4.00
Rot. Bonds2

About cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol

cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol (PubChem CID 101158460) has the molecular formula C19H20F2O2 and a molecular weight of 318.36 g/mol. Its IUPAC name is cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol.

Molecular Properties

Compound Namecis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol
PubChem CID101158460
Molecular FormulaC19H20F2O2
Molecular Weight318.36 g/mol
Exact Mass318.14
IUPAC Namecis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol
SMILESO[C@]1(c2ccc(F)cc2)CCC[C@@](O)(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20F2O2/c20-16-6-2-14(3-7-16)18(22)10-1-11-19(23,13-12-18)15-4-8-17(21)9-5-15/h2-9,22-23H,1,10-13H2/t18-,19+
InChIKeyBCWSKUZFXAOFBV-KDURUIRLSA-N
XLogP4.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol?
The IUPAC name of cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol (CID 101158460) is cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol.
What is the SMILES notation for cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol?
The canonical SMILES for cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol is O[C@]1(c2ccc(F)cc2)CCC[C@@](O)(c2ccc(F)cc2)CC1.
What is the InChIKey of cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol?
The InChIKey is BCWSKUZFXAOFBV-KDURUIRLSA-N. The full InChI is InChI=1S/C19H20F2O2/c20-16-6-2-14(3-7-16)18(22)10-1-11-19(23,13-12-18)15-4-8-17(21)9-5-15/h2-9,22-23H,1,10-13H2/t18-,19+.
What are the key properties of cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol?
cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol has a molecular weight of 318.36 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,4S)-1,4-bis(4-fluorophenyl)cycloheptane-1,4-diol is sourced from PubChem (CID 101158460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).