3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile

C13H16FN3 — CID 102819134

IUPAC3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(NC2CCC(N)CC2)c1
InChIInChI=1S/C13H16FN3/c14-10-5-9(8-15)6-13(7-10)17-12-3-1-11(16)2-4-12/h5-7,11-12,17H,1-4,16H2
InChIKeyRDBHIPLEAHFGGL-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.38
Rot. Bonds2

About 3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile

3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile (PubChem CID 102819134) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile
PubChem CID102819134
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(NC2CCC(N)CC2)c1
InChIInChI=1S/C13H16FN3/c14-10-5-9(8-15)6-13(7-10)17-12-3-1-11(16)2-4-12/h5-7,11-12,17H,1-4,16H2
InChIKeyRDBHIPLEAHFGGL-UHFFFAOYSA-N
XLogP2.38
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile?
The IUPAC name of 3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile (CID 102819134) is 3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile is N#Cc1cc(F)cc(NC2CCC(N)CC2)c1.
What is the InChIKey of 3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile?
The InChIKey is RDBHIPLEAHFGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c14-10-5-9(8-15)6-13(7-10)17-12-3-1-11(16)2-4-12/h5-7,11-12,17H,1-4,16H2.
What are the key properties of 3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile?
3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile has a molecular weight of 233.29 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 102819134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).