4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile

C16H19FN2 — CID 115367032

IUPAC4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile
SMILESCC(Nc1ccc(C#N)c(F)c1)C1CC2CCC1C2
InChIInChI=1S/C16H19FN2/c1-10(15-7-11-2-3-12(15)6-11)19-14-5-4-13(9-18)16(17)8-14/h4-5,8,10-12,15,19H,2-3,6-7H2,1H3
InChIKeyMAIKUSIBQNFXPO-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.93
Rot. Bonds3

About 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile

4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile (PubChem CID 115367032) has the molecular formula C16H19FN2 and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile
PubChem CID115367032
Molecular FormulaC16H19FN2
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile
SMILESCC(Nc1ccc(C#N)c(F)c1)C1CC2CCC1C2
InChIInChI=1S/C16H19FN2/c1-10(15-7-11-2-3-12(15)6-11)19-14-5-4-13(9-18)16(17)8-14/h4-5,8,10-12,15,19H,2-3,6-7H2,1H3
InChIKeyMAIKUSIBQNFXPO-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzene-1,4-diamine
CID 43115419
3-amino-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]pyridine-4-carbonitrile
CID 82817357
4-(butan-2-ylamino)-2-fluorobenzonitrile
CID 115366955
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-methylpyridine-2-carboxamide
CID 43517740
4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile
CID 104819789
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoropyrimidin-2-amine
CID 112703061
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-fluorobenzenesulfonamide
CID 60712895
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-fluoropyridin-2-amine
CID 61227813
1-(2-bicyclo[2.2.1]heptanyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43312604
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79513138
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-2-nitroaniline
CID 65341723
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-fluorobenzoic acid
CID 63538624

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile (CID 115367032) is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile is CC(Nc1ccc(C#N)c(F)c1)C1CC2CCC1C2.
What is the InChIKey of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile?
The InChIKey is MAIKUSIBQNFXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2/c1-10(15-7-11-2-3-12(15)6-11)19-14-5-4-13(9-18)16(17)8-14/h4-5,8,10-12,15,19H,2-3,6-7H2,1H3.
What are the key properties of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile?
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile has a molecular weight of 258.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 115367032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).