3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile

C18H25FN2 — CID 107114969

IUPAC3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile
SMILESCC(C)CCN(Cc1cccc(C#N)c1F)C1CCCC1
InChIInChI=1S/C18H25FN2/c1-14(2)10-11-21(17-8-3-4-9-17)13-16-7-5-6-15(12-20)18(16)19/h5-7,14,17H,3-4,8-11,13H2,1-2H3
InChIKeyRBIJEDAUEBHEDJ-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.49
Rot. Bonds6

About 3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile

3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile (PubChem CID 107114969) has the molecular formula C18H25FN2 and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile
PubChem CID107114969
Molecular FormulaC18H25FN2
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Name3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile
SMILESCC(C)CCN(Cc1cccc(C#N)c1F)C1CCCC1
InChIInChI=1S/C18H25FN2/c1-14(2)10-11-21(17-8-3-4-9-17)13-16-7-5-6-15(12-20)18(16)19/h5-7,14,17H,3-4,8-11,13H2,1-2H3
InChIKeyRBIJEDAUEBHEDJ-UHFFFAOYSA-N
XLogP4.49
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[cyclopentyl(methyl)amino]methyl]-2-fluorobenzonitrile
CID 103912018
3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
CID 78982950
4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
CID 78983163
3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
CID 103912415
3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile
CID 103912046
2-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 43460982
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
CID 103912099
3-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
CID 107119079
2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile
CID 104716929
3-[(1-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 104579614
3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline
CID 78973865
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile
CID 114481111

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile (CID 107114969) is 3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile is CC(C)CCN(Cc1cccc(C#N)c1F)C1CCCC1.
What is the InChIKey of 3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile?
The InChIKey is RBIJEDAUEBHEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2/c1-14(2)10-11-21(17-8-3-4-9-17)13-16-7-5-6-15(12-20)18(16)19/h5-7,14,17H,3-4,8-11,13H2,1-2H3.
What are the key properties of 3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile?
3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile has a molecular weight of 288.41 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).