2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol

C14H17F3N2O4 — CID 133438430

IUPAC2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C14H17F3N2O4/c15-14(16,17)13(21)10-3-5-18(6-4-10)12-7-9(8-20)1-2-11(12)19(22)23/h1-2,7,10,13,20-21H,3-6,8H2
InChIKeyACGXAPSNFLMFSR-UHFFFAOYSA-N
MW334.29 g/mol
LogP2.23
Rot. Bonds4

About 2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol

2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol (PubChem CID 133438430) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol
PubChem CID133438430
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C14H17F3N2O4/c15-14(16,17)13(21)10-3-5-18(6-4-10)12-7-9(8-20)1-2-11(12)19(22)23/h1-2,7,10,13,20-21H,3-6,8H2
InChIKeyACGXAPSNFLMFSR-UHFFFAOYSA-N
XLogP2.23
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
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

(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol
CID 133437706
[4-nitro-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methanol
CID 133438802
[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
CID 133437724
[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437687
[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012
[4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol
CID 133437985
[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437842
[3-[4-(2-chlorophenoxy)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133438594
[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol
CID 133438806
[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437679
[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 75517498
[3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol
CID 133438790

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol (CID 133438430) is 2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol is O=[N+]([O-])c1ccc(CO)cc1N1CCC(C(O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol?
The InChIKey is ACGXAPSNFLMFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c15-14(16,17)13(21)10-3-5-18(6-4-10)12-7-9(8-20)1-2-11(12)19(22)23/h1-2,7,10,13,20-21H,3-6,8H2.
What are the key properties of 2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol?
2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol has a molecular weight of 334.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 133438430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).