3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol

C18H20ClFO — CID 58077892

IUPAC3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol
SMILESCC(C)c1ccc(-c2ccc(Cl)c(F)c2)c(C(C)C)c1O
InChIInChI=1S/C18H20ClFO/c1-10(2)13-6-7-14(17(11(3)4)18(13)21)12-5-8-15(19)16(20)9-12/h5-11,21H,1-4H3
InChIKeyKIFLIIGOMMMYLC-UHFFFAOYSA-N
MW306.81 g/mol
LogP6.10
Rot. Bonds3

About 3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol

3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol (PubChem CID 58077892) has the molecular formula C18H20ClFO and a molecular weight of 306.81 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol
PubChem CID58077892
Molecular FormulaC18H20ClFO
Molecular Weight306.81 g/mol
Exact Mass306.12
IUPAC Name3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol
SMILESCC(C)c1ccc(-c2ccc(Cl)c(F)c2)c(C(C)C)c1O
InChIInChI=1S/C18H20ClFO/c1-10(2)13-6-7-14(17(11(3)4)18(13)21)12-5-8-15(19)16(20)9-12/h5-11,21H,1-4H3
InChIKeyKIFLIIGOMMMYLC-UHFFFAOYSA-N
XLogP6.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.81
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol (CID 58077892) is 3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol is CC(C)c1ccc(-c2ccc(Cl)c(F)c2)c(C(C)C)c1O.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol?
The InChIKey is KIFLIIGOMMMYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFO/c1-10(2)13-6-7-14(17(11(3)4)18(13)21)12-5-8-15(19)16(20)9-12/h5-11,21H,1-4H3.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol?
3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol has a molecular weight of 306.81 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-2,6-di(propan-2-yl)phenol is sourced from PubChem (CID 58077892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).