2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile

C14H17FN2 — CID 80693483

IUPAC2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile
SMILESCC1(C)CCC(Nc2cccc(F)c2C#N)C1
InChIInChI=1S/C14H17FN2/c1-14(2)7-6-10(8-14)17-13-5-3-4-12(15)11(13)9-16/h3-5,10,17H,6-8H2,1-2H3
InChIKeyCPZJSMBHGMMUDK-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.69
Rot. Bonds2

About 2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile

2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile (PubChem CID 80693483) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile
PubChem CID80693483
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile
SMILESCC1(C)CCC(Nc2cccc(F)c2C#N)C1
InChIInChI=1S/C14H17FN2/c1-14(2)7-6-10(8-14)17-13-5-3-4-12(15)11(13)9-16/h3-5,10,17H,6-8H2,1-2H3
InChIKeyCPZJSMBHGMMUDK-UHFFFAOYSA-N
XLogP3.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile (CID 80693483) is 2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile is CC1(C)CCC(Nc2cccc(F)c2C#N)C1.
What is the InChIKey of 2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile?
The InChIKey is CPZJSMBHGMMUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-14(2)7-6-10(8-14)17-13-5-3-4-12(15)11(13)9-16/h3-5,10,17H,6-8H2,1-2H3.
What are the key properties of 2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile?
2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile has a molecular weight of 232.30 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethylcyclopentyl)amino]-6-fluorobenzonitrile is sourced from PubChem (CID 80693483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).