2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile

C15H18FN3O3 — CID 163219894

IUPAC2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(N2CCCCC2CCCO)cc1F
InChIInChI=1S/C15H18FN3O3/c16-13-9-14(15(19(21)22)8-11(13)10-17)18-6-2-1-4-12(18)5-3-7-20/h8-9,12,20H,1-7H2
InChIKeyWIYXTXKOMGUDDP-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.74
Rot. Bonds5

About 2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile

2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile (PubChem CID 163219894) has the molecular formula C15H18FN3O3 and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile
PubChem CID163219894
Molecular FormulaC15H18FN3O3
Molecular Weight307.32 g/mol
Exact Mass307.13
IUPAC Name2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(N2CCCCC2CCCO)cc1F
InChIInChI=1S/C15H18FN3O3/c16-13-9-14(15(19(21)22)8-11(13)10-17)18-6-2-1-4-12(18)5-3-7-20/h8-9,12,20H,1-7H2
InChIKeyWIYXTXKOMGUDDP-UHFFFAOYSA-N
XLogP2.74
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 107260597
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol
CID 163219842
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol
CID 116739629
5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500609
2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol
CID 60677657
2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile
CID 171095693
5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile
CID 163219870
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
2-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine
CID 103594189
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 116736600
4-[2-(2-hydroxyethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60677769
3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 62468134

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile (CID 163219894) is 2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])c(N2CCCCC2CCCO)cc1F.
What is the InChIKey of 2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile?
The InChIKey is WIYXTXKOMGUDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O3/c16-13-9-14(15(19(21)22)8-11(13)10-17)18-6-2-1-4-12(18)5-3-7-20/h8-9,12,20H,1-7H2.
What are the key properties of 2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile?
2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile has a molecular weight of 307.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 163219894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).