2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol

C16H14Cl2FNO — CID 107679299

IUPAC2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol
SMILESOc1c(Cl)cc(NC2CC(c3cccc(F)c3)C2)cc1Cl
InChIInChI=1S/C16H14Cl2FNO/c17-14-7-13(8-15(18)16(14)21)20-12-5-10(6-12)9-2-1-3-11(19)4-9/h1-4,7-8,10,12,20-21H,5-6H2
InChIKeyYXRKKGAOTGHPJM-UHFFFAOYSA-N
MW326.20 g/mol
LogP5.20
Rot. Bonds3

About 2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol

2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol (PubChem CID 107679299) has the molecular formula C16H14Cl2FNO and a molecular weight of 326.20 g/mol. Its IUPAC name is 2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol
PubChem CID107679299
Molecular FormulaC16H14Cl2FNO
Molecular Weight326.20 g/mol
Exact Mass325.04
IUPAC Name2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol
SMILESOc1c(Cl)cc(NC2CC(c3cccc(F)c3)C2)cc1Cl
InChIInChI=1S/C16H14Cl2FNO/c17-14-7-13(8-15(18)16(14)21)20-12-5-10(6-12)9-2-1-3-11(19)4-9/h1-4,7-8,10,12,20-21H,5-6H2
InChIKeyYXRKKGAOTGHPJM-UHFFFAOYSA-N
XLogP5.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.20
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol
CID 107678955
N-[3-(3-chlorophenyl)cyclobutyl]-3-fluoroaniline
CID 43633459
3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline
CID 107572788
2,4,5-trichloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline
CID 43633053
2-chloro-5-fluoro-N-[3-(3-fluorophenyl)cyclobutyl]aniline
CID 107527502
3-chloro-2-fluoro-N-[3-(3-fluorophenyl)cyclobutyl]aniline
CID 43634997
2-bromo-3-chloro-N-[3-(3-fluorophenyl)cyclobutyl]aniline
CID 103478342
N-[3-(3-fluorophenyl)cyclobutyl]hydroxylamine
CID 82686213
3-chloro-N-[3-(3-chlorophenyl)cyclobutyl]-5-fluoroaniline
CID 107364256
4-[[3-(3-fluorophenyl)cyclobutyl]amino]benzamide
CID 43633216
3-fluoro-N-[3-(3-fluorophenyl)cyclobutyl]-4-methylaniline
CID 43633782
6-fluoro-N-[3-(3-fluorophenyl)cyclobutyl]pyridin-2-amine
CID 115619378

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol?
The IUPAC name of 2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol (CID 107679299) is 2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol.
What is the SMILES notation for 2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol?
The canonical SMILES for 2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol is Oc1c(Cl)cc(NC2CC(c3cccc(F)c3)C2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol?
The InChIKey is YXRKKGAOTGHPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FNO/c17-14-7-13(8-15(18)16(14)21)20-12-5-10(6-12)9-2-1-3-11(19)4-9/h1-4,7-8,10,12,20-21H,5-6H2.
What are the key properties of 2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol?
2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol has a molecular weight of 326.20 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol is sourced from PubChem (CID 107679299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).