4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile

C16H19FN2 — CID 79033558

IUPAC4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NC2CCCC(C3CC3)C2)c(F)c1
InChIInChI=1S/C16H19FN2/c17-15-8-11(10-18)4-7-16(15)19-14-3-1-2-13(9-14)12-5-6-12/h4,7-8,12-14,19H,1-3,5-6,9H2
InChIKeyHFSDROCMUSSBIZ-UHFFFAOYSA-N
MW258.34 g/mol
LogP4.08
Rot. Bonds3

About 4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile

4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile (PubChem CID 79033558) has the molecular formula C16H19FN2 and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile
PubChem CID79033558
Molecular FormulaC16H19FN2
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NC2CCCC(C3CC3)C2)c(F)c1
InChIInChI=1S/C16H19FN2/c17-15-8-11(10-18)4-7-16(15)19-14-3-1-2-13(9-14)12-5-6-12/h4,7-8,12-14,19H,1-3,5-6,9H2
InChIKeyHFSDROCMUSSBIZ-UHFFFAOYSA-N
XLogP4.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile (CID 79033558) is 4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile is N#Cc1ccc(NC2CCCC(C3CC3)C2)c(F)c1.
What is the InChIKey of 4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile?
The InChIKey is HFSDROCMUSSBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2/c17-15-8-11(10-18)4-7-16(15)19-14-3-1-2-13(9-14)12-5-6-12/h4,7-8,12-14,19H,1-3,5-6,9H2.
What are the key properties of 4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile?
4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile has a molecular weight of 258.34 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 79033558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).