1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile

C17H23FN2 — CID 115999177

IUPAC1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
SMILESCC1(C)CC(C)(C)CC(C#N)(Nc2cccc(F)c2)C1
InChIInChI=1S/C17H23FN2/c1-15(2)9-16(3,4)11-17(10-15,12-19)20-14-7-5-6-13(18)8-14/h5-8,20H,9-11H2,1-4H3
InChIKeyRDFZWDRAZGFWQW-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.74
Rot. Bonds2

About 1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile

1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile (PubChem CID 115999177) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
PubChem CID115999177
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
SMILESCC1(C)CC(C)(C)CC(C#N)(Nc2cccc(F)c2)C1
InChIInChI=1S/C17H23FN2/c1-15(2)9-16(3,4)11-17(10-15,12-19)20-14-7-5-6-13(18)8-14/h5-8,20H,9-11H2,1-4H3
InChIKeyRDFZWDRAZGFWQW-UHFFFAOYSA-N
XLogP4.74
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile (CID 115999177) is 1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile is CC1(C)CC(C)(C)CC(C#N)(Nc2cccc(F)c2)C1.
What is the InChIKey of 1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile?
The InChIKey is RDFZWDRAZGFWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2/c1-15(2)9-16(3,4)11-17(10-15,12-19)20-14-7-5-6-13(18)8-14/h5-8,20H,9-11H2,1-4H3.
What are the key properties of 1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile?
1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile has a molecular weight of 274.38 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 115999177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).