3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one

C22H16F4O2 — CID 166442878

IUPAC3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one
SMILESO=C1CCCC(c2c(F)c(F)c(Oc3ccc4ccccc4c3)c(F)c2F)C1
InChIInChI=1S/C22H16F4O2/c23-18-17(14-6-3-7-15(27)10-14)19(24)21(26)22(20(18)25)28-16-9-8-12-4-1-2-5-13(12)11-16/h1-2,4-5,8-9,11,14H,3,6-7,10H2
InChIKeyPQDPQKKIFJSRAS-UHFFFAOYSA-N
MW388.36 g/mol
LogP6.42
Rot. Bonds3

About 3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one

3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one (PubChem CID 166442878) has the molecular formula C22H16F4O2 and a molecular weight of 388.36 g/mol. Its IUPAC name is 3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one
PubChem CID166442878
Molecular FormulaC22H16F4O2
Molecular Weight388.36 g/mol
Exact Mass388.11
IUPAC Name3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one
SMILESO=C1CCCC(c2c(F)c(F)c(Oc3ccc4ccccc4c3)c(F)c2F)C1
InChIInChI=1S/C22H16F4O2/c23-18-17(14-6-3-7-15(27)10-14)19(24)21(26)22(20(18)25)28-16-9-8-12-4-1-2-5-13(12)11-16/h1-2,4-5,8-9,11,14H,3,6-7,10H2
InChIKeyPQDPQKKIFJSRAS-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.36
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxynaphthalen-1-yl)cyclohexan-1-one
CID 146389737
3-(2,6-dimethylphenyl)cyclohexan-1-one
CID 24723962
(3S)-3-naphthalen-1-ylcycloheptan-1-one
CID 101392691
3-(2,3-difluoro-4-methylphenyl)cyclohexan-1-one
CID 103852540
2-(3,5-dinaphthalen-2-yloxyphenoxy)naphthalene
CID 135017313
3-(3-phenylmethoxyphenyl)cyclohexan-1-one
CID 18955612
3-isoquinolin-8-ylcyclohexan-1-one
CID 103144156
2-(3-oxocyclohexyl)benzaldehyde
CID 115022556
3,5-difluoro-4-naphthalen-2-yloxybenzonitrile
CID 81287439
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]naphthalene-2-carboxamide
CID 7688440
3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one
CID 64506215
3-(1H-benzimidazol-2-yl)cyclohexan-1-one
CID 142693354

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one?
The IUPAC name of 3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one (CID 166442878) is 3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one.
What is the SMILES notation for 3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one?
The canonical SMILES for 3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one is O=C1CCCC(c2c(F)c(F)c(Oc3ccc4ccccc4c3)c(F)c2F)C1.
What is the InChIKey of 3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one?
The InChIKey is PQDPQKKIFJSRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4O2/c23-18-17(14-6-3-7-15(27)10-14)19(24)21(26)22(20(18)25)28-16-9-8-12-4-1-2-5-13(12)11-16/h1-2,4-5,8-9,11,14H,3,6-7,10H2.
What are the key properties of 3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one?
3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one has a molecular weight of 388.36 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5,6-tetrafluoro-4-naphthalen-2-yloxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 166442878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).