2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol

C17H16BrF3O — CID 89408986

IUPAC2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol
SMILESCC(C)(C)c1cc(CBr)c(O)c(-c2c(F)cc(F)cc2F)c1
InChIInChI=1S/C17H16BrF3O/c1-17(2,3)10-4-9(8-18)16(22)12(5-10)15-13(20)6-11(19)7-14(15)21/h4-7,22H,8H2,1-3H3
InChIKeyNQGRYWFMTTWJFP-UHFFFAOYSA-N
MW373.21 g/mol
LogP5.67
Rot. Bonds2

About 2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol

2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol (PubChem CID 89408986) has the molecular formula C17H16BrF3O and a molecular weight of 373.21 g/mol. Its IUPAC name is 2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol.

Molecular Properties

Compound Name2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol
PubChem CID89408986
Molecular FormulaC17H16BrF3O
Molecular Weight373.21 g/mol
Exact Mass372.03
IUPAC Name2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol
SMILESCC(C)(C)c1cc(CBr)c(O)c(-c2c(F)cc(F)cc2F)c1
InChIInChI=1S/C17H16BrF3O/c1-17(2,3)10-4-9(8-18)16(22)12(5-10)15-13(20)6-11(19)7-14(15)21/h4-7,22H,8H2,1-3H3
InChIKeyNQGRYWFMTTWJFP-UHFFFAOYSA-N
XLogP5.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.21
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-4-tert-butyl-6-(3-methylphenyl)phenol
CID 89409001
2-(bromomethyl)-4-tert-butyl-6-naphthalen-2-ylphenol
CID 89408989
2-(bromomethyl)-4-tert-butyl-6-[(2-methylpropan-2-yl)oxy]phenol
CID 89409425
2-(bromomethyl)-4-tert-butyl-6-(triethyl-λ4-sulfanyl)phenol
CID 89408952
5-tert-butyl-2-(4-tert-butyl-2,6-difluorophenyl)-1,3-difluorobenzene
CID 177477426
(2-tert-butyl-3,5-difluorophenyl)methanol
CID 166835720
methanol;2,4,6-trifluorophenol
CID 145053745
N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine
CID 144527204
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride
CID 86718734
2-bromo-4-tert-butyl-6-ethylphenol
CID 12857381
2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid
CID 117321860
2-tert-butyl-3,5-difluorophenol
CID 118328413

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol?
The IUPAC name of 2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol (CID 89408986) is 2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol.
What is the SMILES notation for 2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol?
The canonical SMILES for 2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol is CC(C)(C)c1cc(CBr)c(O)c(-c2c(F)cc(F)cc2F)c1.
What is the InChIKey of 2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol?
The InChIKey is NQGRYWFMTTWJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3O/c1-17(2,3)10-4-9(8-18)16(22)12(5-10)15-13(20)6-11(19)7-14(15)21/h4-7,22H,8H2,1-3H3.
What are the key properties of 2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol?
2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol has a molecular weight of 373.21 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-tert-butyl-6-(2,4,6-trifluorophenyl)phenol is sourced from PubChem (CID 89408986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).