1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane

C12H18BrF — CID 176941673

IUPAC1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane
SMILESCC.Cc1cc(C(C)(C)F)ccc1Br
InChIInChI=1S/C10H12BrF.C2H6/c1-7-6-8(10(2,3)12)4-5-9(7)11;1-2/h4-6H,1-3H3;1-2H3
InChIKeyYVVPPVKLKHNUCQ-UHFFFAOYSA-N
MW261.18 g/mol
LogP4.99
Rot. Bonds1

About 1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane

1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane (PubChem CID 176941673) has the molecular formula C12H18BrF and a molecular weight of 261.18 g/mol. Its IUPAC name is 1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane.

Molecular Properties

Compound Name1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane
PubChem CID176941673
Molecular FormulaC12H18BrF
Molecular Weight261.18 g/mol
Exact Mass260.06
IUPAC Name1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane
SMILESCC.Cc1cc(C(C)(C)F)ccc1Br
InChIInChI=1S/C10H12BrF.C2H6/c1-7-6-8(10(2,3)12)4-5-9(7)11;1-2/h4-6H,1-3H3;1-2H3
InChIKeyYVVPPVKLKHNUCQ-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane?
The IUPAC name of 1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane (CID 176941673) is 1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane.
What is the SMILES notation for 1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane?
The canonical SMILES for 1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane is CC.Cc1cc(C(C)(C)F)ccc1Br.
What is the InChIKey of 1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane?
The InChIKey is YVVPPVKLKHNUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF.C2H6/c1-7-6-8(10(2,3)12)4-5-9(7)11;1-2/h4-6H,1-3H3;1-2H3.
What are the key properties of 1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane?
1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane has a molecular weight of 261.18 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-fluoropropan-2-yl)-2-methylbenzene;ethane is sourced from PubChem (CID 176941673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).