2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C20H25FO — CID 150514619

IUPAC2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-c2cccc(F)c2)c1
InChIInChI=1S/C20H25FO/c1-19(2,3)13-20(4,5)15-9-10-18(22)17(12-15)14-7-6-8-16(21)11-14/h6-12,22H,13H2,1-5H3
InChIKeyIAOISDJTYDPUTB-UHFFFAOYSA-N
MW300.42 g/mol
LogP5.91
Rot. Bonds3

About 2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 150514619) has the molecular formula C20H25FO and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID150514619
Molecular FormulaC20H25FO
Molecular Weight300.42 g/mol
Exact Mass300.19
IUPAC Name2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-c2cccc(F)c2)c1
InChIInChI=1S/C20H25FO/c1-19(2,3)13-20(4,5)15-9-10-18(22)17(12-15)14-7-6-8-16(21)11-14/h6-12,22H,13H2,1-5H3
InChIKeyIAOISDJTYDPUTB-UHFFFAOYSA-N
XLogP5.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.42
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 150514619) is 2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)c(-c2cccc(F)c2)c1.
What is the InChIKey of 2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is IAOISDJTYDPUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO/c1-19(2,3)13-20(4,5)15-9-10-18(22)17(12-15)14-7-6-8-16(21)11-14/h6-12,22H,13H2,1-5H3.
What are the key properties of 2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 300.42 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 150514619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).