1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile

C16H20FNO — CID 79129870

IUPAC1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile
SMILESCC(O)(c1ccccc1F)C1(C#N)CCCCCC1
InChIInChI=1S/C16H20FNO/c1-15(19,13-8-4-5-9-14(13)17)16(12-18)10-6-2-3-7-11-16/h4-5,8-9,19H,2-3,6-7,10-11H2,1H3
InChIKeyWQKRGYJXOBDPBK-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.90
Rot. Bonds2

About 1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile

1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile (PubChem CID 79129870) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile
PubChem CID79129870
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile
SMILESCC(O)(c1ccccc1F)C1(C#N)CCCCCC1
InChIInChI=1S/C16H20FNO/c1-15(19,13-8-4-5-9-14(13)17)16(12-18)10-6-2-3-7-11-16/h4-5,8-9,19H,2-3,6-7,10-11H2,1H3
InChIKeyWQKRGYJXOBDPBK-UHFFFAOYSA-N
XLogP3.90
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile (CID 79129870) is 1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile is CC(O)(c1ccccc1F)C1(C#N)CCCCCC1.
What is the InChIKey of 1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile?
The InChIKey is WQKRGYJXOBDPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO/c1-15(19,13-8-4-5-9-14(13)17)16(12-18)10-6-2-3-7-11-16/h4-5,8-9,19H,2-3,6-7,10-11H2,1H3.
What are the key properties of 1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile?
1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile has a molecular weight of 261.34 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 79129870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).