2-[3-(trifluoromethoxy)phenyl]adamantane

C17H19F3O — CID 91149986

IUPAC2-[3-(trifluoromethoxy)phenyl]adamantane
SMILESFC(F)(F)Oc1cccc(C2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C17H19F3O/c18-17(19,20)21-15-3-1-2-12(9-15)16-13-5-10-4-11(7-13)8-14(16)6-10/h1-3,9-11,13-14,16H,4-8H2
InChIKeyUZTKZBAWQMRFTR-UHFFFAOYSA-N
MW296.33 g/mol
LogP5.12
Rot. Bonds2

About 2-[3-(trifluoromethoxy)phenyl]adamantane

2-[3-(trifluoromethoxy)phenyl]adamantane (PubChem CID 91149986) has the molecular formula C17H19F3O and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[3-(trifluoromethoxy)phenyl]adamantane.

Molecular Properties

Compound Name2-[3-(trifluoromethoxy)phenyl]adamantane
PubChem CID91149986
Molecular FormulaC17H19F3O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name2-[3-(trifluoromethoxy)phenyl]adamantane
SMILESFC(F)(F)Oc1cccc(C2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C17H19F3O/c18-17(19,20)21-15-3-1-2-12(9-15)16-13-5-10-4-11(7-13)8-14(16)6-10/h1-3,9-11,13-14,16H,4-8H2
InChIKeyUZTKZBAWQMRFTR-UHFFFAOYSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.33
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,5R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 166708564
bis[3-(trifluoromethoxy)phenyl]iodanium
CID 175669102
2-methyl-3-[3-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 81416661
2,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]cyclobutan-1-amine
CID 81415060
trans-(1R,2S)-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 91657247
(6R)-6-[3-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octane;hydrochloride
CID 175919303
N-ethyl-3-[3-(trifluoromethoxy)phenyl]cyclopentan-1-amine
CID 64503099
6-[3-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octane;hydrochloride
CID 163218641
(4S)-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 68716237
N,2,2-trimethyl-3-[3-(trifluoromethoxy)phenyl]cyclobutan-1-amine
CID 81417291
(1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine
CID 153367544
3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one
CID 64506215

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethoxy)phenyl]adamantane?
The IUPAC name of 2-[3-(trifluoromethoxy)phenyl]adamantane (CID 91149986) is 2-[3-(trifluoromethoxy)phenyl]adamantane.
What is the SMILES notation for 2-[3-(trifluoromethoxy)phenyl]adamantane?
The canonical SMILES for 2-[3-(trifluoromethoxy)phenyl]adamantane is FC(F)(F)Oc1cccc(C2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of 2-[3-(trifluoromethoxy)phenyl]adamantane?
The InChIKey is UZTKZBAWQMRFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O/c18-17(19,20)21-15-3-1-2-12(9-15)16-13-5-10-4-11(7-13)8-14(16)6-10/h1-3,9-11,13-14,16H,4-8H2.
What are the key properties of 2-[3-(trifluoromethoxy)phenyl]adamantane?
2-[3-(trifluoromethoxy)phenyl]adamantane has a molecular weight of 296.33 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethoxy)phenyl]adamantane is sourced from PubChem (CID 91149986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).