2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane

C21H27F3 — CID 15354982

IUPAC2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane
SMILESCC(C)(C)C1(c2ccc(C(F)(F)F)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H27F3/c1-19(2,3)20(15-4-6-16(7-5-15)21(22,23)24)17-9-13-8-14(11-17)12-18(20)10-13/h4-7,13-14,17-18H,8-12H2,1-3H3
InChIKeyBAMXKDNDFZHCSP-UHFFFAOYSA-N
MW336.44 g/mol
LogP6.45
Rot. Bonds1

About 2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane

2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane (PubChem CID 15354982) has the molecular formula C21H27F3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane.

Molecular Properties

Compound Name2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane
PubChem CID15354982
Molecular FormulaC21H27F3
Molecular Weight336.44 g/mol
Exact Mass336.21
IUPAC Name2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane
SMILESCC(C)(C)C1(c2ccc(C(F)(F)F)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H27F3/c1-19(2,3)20(15-4-6-16(7-5-15)21(22,23)24)17-9-13-8-14(11-17)12-18(20)10-13/h4-7,13-14,17-18H,8-12H2,1-3H3
InChIKeyBAMXKDNDFZHCSP-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane?
The IUPAC name of 2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane (CID 15354982) is 2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane.
What is the SMILES notation for 2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane?
The canonical SMILES for 2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane is CC(C)(C)C1(c2ccc(C(F)(F)F)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane?
The InChIKey is BAMXKDNDFZHCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3/c1-19(2,3)20(15-4-6-16(7-5-15)21(22,23)24)17-9-13-8-14(11-17)12-18(20)10-13/h4-7,13-14,17-18H,8-12H2,1-3H3.
What are the key properties of 2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane?
2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane has a molecular weight of 336.44 g/mol, XLogP of 6.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[4-(trifluoromethyl)phenyl]adamantane is sourced from PubChem (CID 15354982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).