1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene

C32H34F2 — CID 142366367

IUPAC1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene
SMILESCc1c(-c2ccccc2)ccc(F)c1C(C)C.Cc1cc(F)c(C(C)C)cc1-c1ccccc1
InChIInChI=1S/2C16H17F/c1-11(2)14-10-15(12(3)9-16(14)17)13-7-5-4-6-8-13;1-11(2)16-12(3)14(9-10-15(16)17)13-7-5-4-6-8-13/h2*4-11H,1-3H3
InChIKeyOLXBBDDZQMYMJR-UHFFFAOYSA-N
MW456.62 g/mol
LogP9.85
Rot. Bonds4

About 1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene

1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene (PubChem CID 142366367) has the molecular formula C32H34F2 and a molecular weight of 456.62 g/mol. Its IUPAC name is 1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene
PubChem CID142366367
Molecular FormulaC32H34F2
Molecular Weight456.62 g/mol
Exact Mass456.26
IUPAC Name1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene
SMILESCc1c(-c2ccccc2)ccc(F)c1C(C)C.Cc1cc(F)c(C(C)C)cc1-c1ccccc1
InChIInChI=1S/2C16H17F/c1-11(2)14-10-15(12(3)9-16(14)17)13-7-5-4-6-8-13;1-11(2)16-12(3)14(9-10-15(16)17)13-7-5-4-6-8-13/h2*4-11H,1-3H3
InChIKeyOLXBBDDZQMYMJR-UHFFFAOYSA-N
XLogP9.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene?
The IUPAC name of 1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene (CID 142366367) is 1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene.
What is the SMILES notation for 1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene?
The canonical SMILES for 1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene is Cc1c(-c2ccccc2)ccc(F)c1C(C)C.Cc1cc(F)c(C(C)C)cc1-c1ccccc1.
What is the InChIKey of 1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene?
The InChIKey is OLXBBDDZQMYMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H17F/c1-11(2)14-10-15(12(3)9-16(14)17)13-7-5-4-6-8-13;1-11(2)16-12(3)14(9-10-15(16)17)13-7-5-4-6-8-13/h2*4-11H,1-3H3.
What are the key properties of 1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene?
1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene has a molecular weight of 456.62 g/mol, XLogP of 9.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-methyl-4-phenyl-2-propan-2-ylbenzene;1-fluoro-5-methyl-4-phenyl-2-propan-2-ylbenzene is sourced from PubChem (CID 142366367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).