1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene

C16H23F3 — CID 70646216

IUPAC1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene
SMILESCCCC(Cc1cccc(C(C)(C)C)c1)C(F)(F)F
InChIInChI=1S/C16H23F3/c1-5-7-14(16(17,18)19)11-12-8-6-9-13(10-12)15(2,3)4/h6,8-10,14H,5,7,11H2,1-4H3
InChIKeyLVLSBXORZBEFNM-UHFFFAOYSA-N
MW272.35 g/mol
LogP5.51
Rot. Bonds4

About 1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene

1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene (PubChem CID 70646216) has the molecular formula C16H23F3 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene
PubChem CID70646216
Molecular FormulaC16H23F3
Molecular Weight272.35 g/mol
Exact Mass272.18
IUPAC Name1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene
SMILESCCCC(Cc1cccc(C(C)(C)C)c1)C(F)(F)F
InChIInChI=1S/C16H23F3/c1-5-7-14(16(17,18)19)11-12-8-6-9-13(10-12)15(2,3)4/h6,8-10,14H,5,7,11H2,1-4H3
InChIKeyLVLSBXORZBEFNM-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.35
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(3-tert-butylphenyl)hexan-2-ol
CID 71163599
N-ethyl-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 83139698
1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene
CID 151612561
3-methyl-1-[3-(trifluoromethyl)phenyl]hexan-2-ol
CID 65149566
3-(3-tert-butylphenyl)-2-methylpropan-1-ol
CID 53466403
1-tert-butyl-3-[1-(3-tert-butylphenyl)propan-2-yl]benzene
CID 101326643
1,1,1-trifluoro-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 66468158
4-amino-1-(3-tert-butylphenyl)butan-2-ol
CID 66582205
1-[3-(trifluoromethyl)phenyl]heptan-2-ol
CID 65149247
1-[3-(2-fluoropropan-2-yl)phenyl]propan-2-ol
CID 117286468
N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81019957
1-[3-(trifluoromethyl)phenyl]octan-2-ol
CID 65149077

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene?
The IUPAC name of 1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene (CID 70646216) is 1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene.
What is the SMILES notation for 1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene?
The canonical SMILES for 1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene is CCCC(Cc1cccc(C(C)(C)C)c1)C(F)(F)F.
What is the InChIKey of 1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene?
The InChIKey is LVLSBXORZBEFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3/c1-5-7-14(16(17,18)19)11-12-8-6-9-13(10-12)15(2,3)4/h6,8-10,14H,5,7,11H2,1-4H3.
What are the key properties of 1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene?
1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene has a molecular weight of 272.35 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(trifluoromethyl)pentyl]benzene is sourced from PubChem (CID 70646216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).