1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene

C14H17F3 — CID 67951112

IUPAC1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene
SMILESCC(C)(C)c1ccc([C@H]2C[C@@H]2C(F)(F)F)cc1
InChIInChI=1S/C14H17F3/c1-13(2,3)10-6-4-9(5-7-10)11-8-12(11)14(15,16)17/h4-7,11-12H,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyGKEFIIKSLFPSHH-NEPJUHHUSA-N
MW242.28 g/mol
LogP4.65
Rot. Bonds1

About 1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene

1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene (PubChem CID 67951112) has the molecular formula C14H17F3 and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene
PubChem CID67951112
Molecular FormulaC14H17F3
Molecular Weight242.28 g/mol
Exact Mass242.13
IUPAC Name1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene
SMILESCC(C)(C)c1ccc([C@H]2C[C@@H]2C(F)(F)F)cc1
InChIInChI=1S/C14H17F3/c1-13(2,3)10-6-4-9(5-7-10)11-8-12(11)14(15,16)17/h4-7,11-12H,8H2,1-3H3/t11-,12+/m1/s1
InChIKeyGKEFIIKSLFPSHH-NEPJUHHUSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-tert-butyl-4-[2-(trifluoromethyl)cyclopropyl]benzene
CID 67776684
2-(4-tert-butylphenyl)cyclopropan-1-ol
CID 142590960
1-tert-butyl-4-(2-fluorocyclopropyl)benzene
CID 134860876
4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]aniline
CID 71669152
2-(4-tert-butylphenyl)cyclopropan-1-amine
CID 43810325
1-[(1R,2R)-2-methylcyclopropyl]-4-(trifluoromethyl)benzene
CID 11063442
[2-(4-tert-butylphenyl)cyclopropyl]methanamine
CID 62708884
1-methyl-3-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene
CID 102579240
2-(4-tert-butylphenyl)adamantane
CID 13047727
1-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]ethanone
CID 93025354
[2-(4-tert-butylphenyl)cyclopropyl] acetate
CID 175297807
[(1S)-2-tert-butylcyclopropyl]benzene
CID 59541250

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene?
The IUPAC name of 1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene (CID 67951112) is 1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene is CC(C)(C)c1ccc([C@H]2C[C@@H]2C(F)(F)F)cc1.
What is the InChIKey of 1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene?
The InChIKey is GKEFIIKSLFPSHH-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H17F3/c1-13(2,3)10-6-4-9(5-7-10)11-8-12(11)14(15,16)17/h4-7,11-12H,8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of 1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene?
1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene has a molecular weight of 242.28 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]benzene is sourced from PubChem (CID 67951112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).