1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene

C16H21F3O — CID 170651666

IUPAC1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene
SMILESCC(C)(C)c1cccc([C@@H]2CC[C@@H](OC(F)(F)F)C2)c1
InChIInChI=1S/C16H21F3O/c1-15(2,3)13-6-4-5-11(9-13)12-7-8-14(10-12)20-16(17,18)19/h4-6,9,12,14H,7-8,10H2,1-3H3/t12-,14-/m1/s1
InChIKeyCVBSLBCVVHMUAH-TZMCWYRMSA-N
MW286.34 g/mol
LogP5.16
Rot. Bonds2

About 1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene

1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene (PubChem CID 170651666) has the molecular formula C16H21F3O and a molecular weight of 286.34 g/mol. Its IUPAC name is 1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene
PubChem CID170651666
Molecular FormulaC16H21F3O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene
SMILESCC(C)(C)c1cccc([C@@H]2CC[C@@H](OC(F)(F)F)C2)c1
InChIInChI=1S/C16H21F3O/c1-15(2,3)13-6-4-5-11(9-13)12-7-8-14(10-12)20-16(17,18)19/h4-6,9,12,14H,7-8,10H2,1-3H3/t12-,14-/m1/s1
InChIKeyCVBSLBCVVHMUAH-TZMCWYRMSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.34
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene?
The IUPAC name of 1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene (CID 170651666) is 1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene.
What is the SMILES notation for 1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene?
The canonical SMILES for 1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene is CC(C)(C)c1cccc([C@@H]2CC[C@@H](OC(F)(F)F)C2)c1.
What is the InChIKey of 1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene?
The InChIKey is CVBSLBCVVHMUAH-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H21F3O/c1-15(2,3)13-6-4-5-11(9-13)12-7-8-14(10-12)20-16(17,18)19/h4-6,9,12,14H,7-8,10H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of 1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene?
1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene has a molecular weight of 286.34 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(1R,3R)-3-(trifluoromethoxy)cyclopentyl]benzene is sourced from PubChem (CID 170651666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).