2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile

C17H24FN3 — CID 107887854

IUPAC2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile
SMILESCC(C)NCC1CCCCN1Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C17H24FN3/c1-13(2)20-11-16-5-3-4-8-21(16)12-14-6-7-17(18)15(9-14)10-19/h6-7,9,13,16,20H,3-5,8,11-12H2,1-2H3
InChIKeyXIHVVNCFMGFJOX-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.05
Rot. Bonds5

About 2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile

2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 107887854) has the molecular formula C17H24FN3 and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID107887854
Molecular FormulaC17H24FN3
Molecular Weight289.40 g/mol
Exact Mass289.20
IUPAC Name2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile
SMILESCC(C)NCC1CCCCN1Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C17H24FN3/c1-13(2)20-11-16-5-3-4-8-21(16)12-14-6-7-17(18)15(9-14)10-19/h6-7,9,13,16,20H,3-5,8,11-12H2,1-2H3
InChIKeyXIHVVNCFMGFJOX-UHFFFAOYSA-N
XLogP3.05
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-2-amine
CID 62580001
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 103758407
5-[[2-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883161
1-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 55168540
2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129480463
2-fluoro-5-[[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129480461
N-[[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]methyl]propan-2-amine
CID 62581473
2-fluoro-5-[[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129480462
N-[[1-(quinolin-6-ylmethyl)pyrrolidin-2-yl]methyl]propan-2-amine
CID 62581089
N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine
CID 63847849
N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]propan-2-amine
CID 62581090
3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 104691429

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile (CID 107887854) is 2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile is CC(C)NCC1CCCCN1Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is XIHVVNCFMGFJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3/c1-13(2)20-11-16-5-3-4-8-21(16)12-14-6-7-17(18)15(9-14)10-19/h6-7,9,13,16,20H,3-5,8,11-12H2,1-2H3.
What are the key properties of 2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile?
2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 289.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 107887854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).