1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene

C13H17F3 — CID 134170918

IUPAC1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene
SMILESC[C@H](c1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C13H17F3/c1-9(12(2,3)4)10-5-7-11(8-6-10)13(14,15)16/h5-9H,1-4H3/t9-/m1/s1
InChIKeyOMWJADLWTBKHIE-SECBINFHSA-N
MW230.27 g/mol
LogP4.86
Rot. Bonds1

About 1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene

1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene (PubChem CID 134170918) has the molecular formula C13H17F3 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene
PubChem CID134170918
Molecular FormulaC13H17F3
Molecular Weight230.27 g/mol
Exact Mass230.13
IUPAC Name1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene
SMILESC[C@H](c1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C13H17F3/c1-9(12(2,3)4)10-5-7-11(8-6-10)13(14,15)16/h5-9H,1-4H3/t9-/m1/s1
InChIKeyOMWJADLWTBKHIE-SECBINFHSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 154534897
1-[(2R)-3-methylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 70880900
(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 71134587
1-(2,5-dimethylhexan-3-yl)-4-(trifluoromethyl)benzene
CID 144748476
1-[bis(4-tert-butylphenyl)methyl]-4-(trifluoromethyl)benzene
CID 155096011
N,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-1-amine
CID 112509139
1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene
CID 177016674
1-(3,3-dimethylbutan-2-yl)-4-iodobenzene
CID 176738844
3,4,4-trimethyl-1-[4-(trifluoromethyl)phenyl]pentan-1-amine
CID 115852178
1-[(1S)-1-methoxyethyl]-4-(trifluoromethyl)benzene
CID 71379545
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
(3S)-2,2-diethyl-3-[4-(trifluoromethyl)phenyl]butanenitrile
CID 155351110

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene (CID 134170918) is 1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene is C[C@H](c1ccc(C(F)(F)F)cc1)C(C)(C)C.
What is the InChIKey of 1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene?
The InChIKey is OMWJADLWTBKHIE-SECBINFHSA-N. The full InChI is InChI=1S/C13H17F3/c1-9(12(2,3)4)10-5-7-11(8-6-10)13(14,15)16/h5-9H,1-4H3/t9-/m1/s1.
What are the key properties of 1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene?
1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene has a molecular weight of 230.27 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 134170918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).