4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline

C17H18ClFN2O2 — CID 126720355

IUPAC4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline
SMILESCc1cc(Cl)cnc1C1(Oc2ccc(N)cc2F)CCOCC1
InChIInChI=1S/C17H18ClFN2O2/c1-11-8-12(18)10-21-16(11)17(4-6-22-7-5-17)23-15-3-2-13(20)9-14(15)19/h2-3,8-10H,4-7,20H2,1H3
InChIKeyNLPGDTZMCPVOGA-UHFFFAOYSA-N
MW336.79 g/mol
LogP3.85
Rot. Bonds3

About 4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline

4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline (PubChem CID 126720355) has the molecular formula C17H18ClFN2O2 and a molecular weight of 336.79 g/mol. Its IUPAC name is 4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline.

Molecular Properties

Compound Name4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline
PubChem CID126720355
Molecular FormulaC17H18ClFN2O2
Molecular Weight336.79 g/mol
Exact Mass336.10
IUPAC Name4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline
SMILESCc1cc(Cl)cnc1C1(Oc2ccc(N)cc2F)CCOCC1
InChIInChI=1S/C17H18ClFN2O2/c1-11-8-12(18)10-21-16(11)17(4-6-22-7-5-17)23-15-3-2-13(20)9-14(15)19/h2-3,8-10H,4-7,20H2,1H3
InChIKeyNLPGDTZMCPVOGA-UHFFFAOYSA-N
XLogP3.85
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline?
The IUPAC name of 4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline (CID 126720355) is 4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline.
What is the SMILES notation for 4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline?
The canonical SMILES for 4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline is Cc1cc(Cl)cnc1C1(Oc2ccc(N)cc2F)CCOCC1.
What is the InChIKey of 4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline?
The InChIKey is NLPGDTZMCPVOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2/c1-11-8-12(18)10-21-16(11)17(4-6-22-7-5-17)23-15-3-2-13(20)9-14(15)19/h2-3,8-10H,4-7,20H2,1H3.
What are the key properties of 4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline?
4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline has a molecular weight of 336.79 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-3-methyl-2-pyridinyl)oxan-4-yl]oxy-3-fluoroaniline is sourced from PubChem (CID 126720355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).