4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile

C15H20FN3O — CID 95344628

IUPAC4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
SMILESC[C@H](O)CN1CCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C15H20FN3O/c1-12(20)10-18-4-6-19(7-5-18)11-14-8-13(9-17)2-3-15(14)16/h2-3,8,12,20H,4-7,10-11H2,1H3/t12-/m0/s1
InChIKeyPECAJBXGZJQCHC-LBPRGKRZSA-N
MW277.34 g/mol
LogP1.20
Rot. Bonds4

About 4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile

4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 95344628) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID95344628
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
SMILESC[C@H](O)CN1CCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C15H20FN3O/c1-12(20)10-18-4-6-19(7-5-18)11-14-8-13(9-17)2-3-15(14)16/h2-3,8,12,20H,4-7,10-11H2,1H3/t12-/m0/s1
InChIKeyPECAJBXGZJQCHC-LBPRGKRZSA-N
XLogP1.20
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103657062
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 28744995
3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 63340295
4-fluoro-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 32742374
3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581
4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile
CID 56810591
3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 100838927
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113254203
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile (CID 95344628) is 4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile is C[C@H](O)CN1CCN(Cc2cc(C#N)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is PECAJBXGZJQCHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-12(20)10-18-4-6-19(7-5-18)11-14-8-13(9-17)2-3-15(14)16/h2-3,8,12,20H,4-7,10-11H2,1H3/t12-/m0/s1.
What are the key properties of 4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile?
4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 277.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95344628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).