(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol

C19H19ClF2N2O4 — CID 133321404

IUPAC(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(N2CCC(C(O)c3ccc(Cl)cc3)CC2)cc1OC(F)F
InChIInChI=1S/C19H19ClF2N2O4/c20-14-3-1-12(2-4-14)18(25)13-7-9-23(10-8-13)15-5-6-16(24(26)27)17(11-15)28-19(21)22/h1-6,11,13,18-19,25H,7-10H2
InChIKeyHYASUKAKCBIXML-UHFFFAOYSA-N
MW412.82 g/mol
LogP4.80
Rot. Bonds6

About (4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol

(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol (PubChem CID 133321404) has the molecular formula C19H19ClF2N2O4 and a molecular weight of 412.82 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol
PubChem CID133321404
Molecular FormulaC19H19ClF2N2O4
Molecular Weight412.82 g/mol
Exact Mass412.10
IUPAC Name(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(N2CCC(C(O)c3ccc(Cl)cc3)CC2)cc1OC(F)F
InChIInChI=1S/C19H19ClF2N2O4/c20-14-3-1-12(2-4-14)18(25)13-7-9-23(10-8-13)15-5-6-16(24(26)27)17(11-15)28-19(21)22/h1-6,11,13,18-19,25H,7-10H2
InChIKeyHYASUKAKCBIXML-UHFFFAOYSA-N
XLogP4.80
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.82
LogP ≤ 54.80
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

1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
CID 120963896
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one
CID 164568517
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine
CID 133318475
(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol
CID 133437706
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396091
(4-chlorophenyl)-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]methanol
CID 133339156
2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322988
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133395715
[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-(4-fluorophenyl)methanol
CID 133388670
2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol
CID 133445260
4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine
CID 133458709

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol?
The IUPAC name of (4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol (CID 133321404) is (4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol.
What is the SMILES notation for (4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol?
The canonical SMILES for (4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol is O=[N+]([O-])c1ccc(N2CCC(C(O)c3ccc(Cl)cc3)CC2)cc1OC(F)F.
What is the InChIKey of (4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol?
The InChIKey is HYASUKAKCBIXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O4/c20-14-3-1-12(2-4-14)18(25)13-7-9-23(10-8-13)15-5-6-16(24(26)27)17(11-15)28-19(21)22/h1-6,11,13,18-19,25H,7-10H2.
What are the key properties of (4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol?
(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol has a molecular weight of 412.82 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 133321404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).