3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline

C18H19ClF2N2O2 — CID 137455067

IUPAC3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline
SMILESNc1ccc(OC2CCN(c3ccc(OC(F)F)cc3)CC2)c(Cl)c1
InChIInChI=1S/C18H19ClF2N2O2/c19-16-11-12(22)1-6-17(16)24-15-7-9-23(10-8-15)13-2-4-14(5-3-13)25-18(20)21/h1-6,11,15,18H,7-10,22H2
InChIKeySQVQOQGZRLKMNM-UHFFFAOYSA-N
MW368.81 g/mol
LogP4.57
Rot. Bonds5

About 3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline

3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline (PubChem CID 137455067) has the molecular formula C18H19ClF2N2O2 and a molecular weight of 368.81 g/mol. Its IUPAC name is 3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline.

Molecular Properties

Compound Name3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline
PubChem CID137455067
Molecular FormulaC18H19ClF2N2O2
Molecular Weight368.81 g/mol
Exact Mass368.11
IUPAC Name3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline
SMILESNc1ccc(OC2CCN(c3ccc(OC(F)F)cc3)CC2)c(Cl)c1
InChIInChI=1S/C18H19ClF2N2O2/c19-16-11-12(22)1-6-17(16)24-15-7-9-23(10-8-15)13-2-4-14(5-3-13)25-18(20)21/h1-6,11,15,18H,7-10,22H2
InChIKeySQVQOQGZRLKMNM-UHFFFAOYSA-N
XLogP4.57
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline?
The IUPAC name of 3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline (CID 137455067) is 3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline.
What is the SMILES notation for 3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline?
The canonical SMILES for 3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline is Nc1ccc(OC2CCN(c3ccc(OC(F)F)cc3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline?
The InChIKey is SQVQOQGZRLKMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N2O2/c19-16-11-12(22)1-6-17(16)24-15-7-9-23(10-8-15)13-2-4-14(5-3-13)25-18(20)21/h1-6,11,15,18H,7-10,22H2.
What are the key properties of 3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline?
3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline has a molecular weight of 368.81 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-[4-(difluoromethoxy)phenyl]piperidin-4-yl]oxyaniline is sourced from PubChem (CID 137455067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).