1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol

C14H20FNO — CID 65085642

IUPAC1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(c2cncc(F)c2)CC1
InChIInChI=1S/C14H20FNO/c1-13(2)4-3-5-14(17,7-6-13)11-8-12(15)10-16-9-11/h8-10,17H,3-7H2,1-2H3
InChIKeyTVQSSIKIPDFXJL-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.40
Rot. Bonds1

About 1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol

1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol (PubChem CID 65085642) has the molecular formula C14H20FNO and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Name1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol
PubChem CID65085642
Molecular FormulaC14H20FNO
Molecular Weight237.32 g/mol
Exact Mass237.15
IUPAC Name1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(c2cncc(F)c2)CC1
InChIInChI=1S/C14H20FNO/c1-13(2)4-3-5-14(17,7-6-13)11-8-12(15)10-16-9-11/h8-10,17H,3-7H2,1-2H3
InChIKeyTVQSSIKIPDFXJL-UHFFFAOYSA-N
XLogP3.40
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol?
The IUPAC name of 1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol (CID 65085642) is 1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol.
What is the SMILES notation for 1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol?
The canonical SMILES for 1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol is CC1(C)CCCC(O)(c2cncc(F)c2)CC1.
What is the InChIKey of 1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol?
The InChIKey is TVQSSIKIPDFXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO/c1-13(2)4-3-5-14(17,7-6-13)11-8-12(15)10-16-9-11/h8-10,17H,3-7H2,1-2H3.
What are the key properties of 1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol?
1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol has a molecular weight of 237.32 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3-pyridinyl)-4,4-dimethylcycloheptan-1-ol is sourced from PubChem (CID 65085642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).