1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane

C28H35F3 — CID 10598645

IUPAC1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane
SMILESFC(F)(F)c1cccc(C(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C28H35F3/c29-28(30,31)24-3-1-2-23(10-24)25(26-11-17-4-18(12-26)6-19(5-17)13-26)27-14-20-7-21(15-27)9-22(8-20)16-27/h1-3,10,17-22,25H,4-9,11-16H2
InChIKeyXMEMYUGQEYELTP-UHFFFAOYSA-N
MW428.58 g/mol
LogP8.22
Rot. Bonds3

About 1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane

1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane (PubChem CID 10598645) has the molecular formula C28H35F3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane.

Molecular Properties

Compound Name1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane
PubChem CID10598645
Molecular FormulaC28H35F3
Molecular Weight428.58 g/mol
Exact Mass428.27
IUPAC Name1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane
SMILESFC(F)(F)c1cccc(C(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C28H35F3/c29-28(30,31)24-3-1-2-23(10-24)25(26-11-17-4-18(12-26)6-19(5-17)13-26)27-14-20-7-21(15-27)9-22(8-20)16-27/h1-3,10,17-22,25H,4-9,11-16H2
InChIKeyXMEMYUGQEYELTP-UHFFFAOYSA-N
XLogP8.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,2,3,3,3-pentafluoro-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511327
N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484677
2-[fluoro-[3-(trifluoromethyl)phenyl]methyl]azetidine
CID 105492174
CID 162573398
CID 162573398
(1S)-2,2,3,3,3-pentafluoro-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 171311708
(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 112756156
N-[3-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethylamino]propyl]adamantane-1-carboxamide
CID 16557098
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
cyclobutyl-[3-(trifluoromethyl)phenyl]methanol
CID 64986539
(2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane
CID 141223568
3-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclobutan-1-amine
CID 103561386
(R)-cyclobutyl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171206809

Frequently Asked Questions

What is the IUPAC name of 1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane?
The IUPAC name of 1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane (CID 10598645) is 1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane.
What is the SMILES notation for 1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane?
The canonical SMILES for 1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane is FC(F)(F)c1cccc(C(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane?
The InChIKey is XMEMYUGQEYELTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3/c29-28(30,31)24-3-1-2-23(10-24)25(26-11-17-4-18(12-26)6-19(5-17)13-26)27-14-20-7-21(15-27)9-22(8-20)16-27/h1-3,10,17-22,25H,4-9,11-16H2.
What are the key properties of 1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane?
1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane has a molecular weight of 428.58 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane is sourced from PubChem (CID 10598645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).