2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile

C14H18FN3O2 — CID 90344341

IUPAC2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile
SMILESN#Cc1cc(C(O)CN2CCNC[C@H]2CO)ccc1F
InChIInChI=1S/C14H18FN3O2/c15-13-2-1-10(5-11(13)6-16)14(20)8-18-4-3-17-7-12(18)9-19/h1-2,5,12,14,17,19-20H,3-4,7-9H2/t12-,14?/m0/s1
InChIKeyDPOWTRWAULZSKR-NBFOIZRFSA-N
MW279.31 g/mol
LogP-0.00
Rot. Bonds4

About 2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile

2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile (PubChem CID 90344341) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile
PubChem CID90344341
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile
SMILESN#Cc1cc(C(O)CN2CCNC[C@H]2CO)ccc1F
InChIInChI=1S/C14H18FN3O2/c15-13-2-1-10(5-11(13)6-16)14(20)8-18-4-3-17-7-12(18)9-19/h1-2,5,12,14,17,19-20H,3-4,7-9H2/t12-,14?/m0/s1
InChIKeyDPOWTRWAULZSKR-NBFOIZRFSA-N
XLogP-0.00
TPSA79.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile (CID 90344341) is 2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile is N#Cc1cc(C(O)CN2CCNC[C@H]2CO)ccc1F.
What is the InChIKey of 2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile?
The InChIKey is DPOWTRWAULZSKR-NBFOIZRFSA-N. The full InChI is InChI=1S/C14H18FN3O2/c15-13-2-1-10(5-11(13)6-16)14(20)8-18-4-3-17-7-12(18)9-19/h1-2,5,12,14,17,19-20H,3-4,7-9H2/t12-,14?/m0/s1.
What are the key properties of 2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile?
2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile has a molecular weight of 279.31 g/mol, XLogP of -0.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[1-hydroxy-2-[(2S)-2-(hydroxymethyl)piperazin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 90344341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).