4-(3-methylbutyl)-2-(trifluoromethoxy)phenol

C12H15F3O2 — CID 123306584

IUPAC4-(3-methylbutyl)-2-(trifluoromethoxy)phenol
SMILESCC(C)CCc1ccc(O)c(OC(F)(F)F)c1
InChIInChI=1S/C12H15F3O2/c1-8(2)3-4-9-5-6-10(16)11(7-9)17-12(13,14)15/h5-8,16H,3-4H2,1-2H3
InChIKeyNNCXGHRHCALQGE-UHFFFAOYSA-N
MW248.24 g/mol
LogP3.88
Rot. Bonds4

About 4-(3-methylbutyl)-2-(trifluoromethoxy)phenol

4-(3-methylbutyl)-2-(trifluoromethoxy)phenol (PubChem CID 123306584) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-(3-methylbutyl)-2-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name4-(3-methylbutyl)-2-(trifluoromethoxy)phenol
PubChem CID123306584
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name4-(3-methylbutyl)-2-(trifluoromethoxy)phenol
SMILESCC(C)CCc1ccc(O)c(OC(F)(F)F)c1
InChIInChI=1S/C12H15F3O2/c1-8(2)3-4-9-5-6-10(16)11(7-9)17-12(13,14)15/h5-8,16H,3-4H2,1-2H3
InChIKeyNNCXGHRHCALQGE-UHFFFAOYSA-N
XLogP3.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-aminoethyl)-2-(trifluoromethoxy)phenol
CID 170868556
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
2-[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol
CID 137122372
ethyl 2-[4-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638973
2-methoxy-4-[(3S)-3-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]pentyl]phenol
CID 147848254
4-[(3R)-3-aminobutyl]-2-propan-2-yloxyphenol
CID 118278100
4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613
4-[(3S)-3-aminobutyl]-2-ethoxyphenol
CID 94920449
1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
CID 163420206
2-methoxy-4-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]butyl]phenol
CID 71277050
4-chloro-2-(trifluoromethoxy)phenol
CID 58046341
4-iodo-2-(trifluoromethoxy)phenol
CID 151053566

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-2-(trifluoromethoxy)phenol?
The IUPAC name of 4-(3-methylbutyl)-2-(trifluoromethoxy)phenol (CID 123306584) is 4-(3-methylbutyl)-2-(trifluoromethoxy)phenol.
What is the SMILES notation for 4-(3-methylbutyl)-2-(trifluoromethoxy)phenol?
The canonical SMILES for 4-(3-methylbutyl)-2-(trifluoromethoxy)phenol is CC(C)CCc1ccc(O)c(OC(F)(F)F)c1.
What is the InChIKey of 4-(3-methylbutyl)-2-(trifluoromethoxy)phenol?
The InChIKey is NNCXGHRHCALQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2/c1-8(2)3-4-9-5-6-10(16)11(7-9)17-12(13,14)15/h5-8,16H,3-4H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-2-(trifluoromethoxy)phenol?
4-(3-methylbutyl)-2-(trifluoromethoxy)phenol has a molecular weight of 248.24 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-2-(trifluoromethoxy)phenol is sourced from PubChem (CID 123306584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).