5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene

C19H19F3 — CID 70988991

IUPAC5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene
SMILESCC(C)(C)c1cc(F)c([C@H]2C[C@H]2c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C19H19F3/c1-19(2,3)12-8-16(21)18(17(22)9-12)15-10-14(15)11-4-6-13(20)7-5-11/h4-9,14-15H,10H2,1-3H3/t14-,15-/m0/s1
InChIKeyJADBEHYBYTUBNE-GJZGRUSLSA-N
MW304.36 g/mol
LogP5.67
Rot. Bonds2

About 5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene

5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene (PubChem CID 70988991) has the molecular formula C19H19F3 and a molecular weight of 304.36 g/mol. Its IUPAC name is 5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene.

Molecular Properties

Compound Name5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene
PubChem CID70988991
Molecular FormulaC19H19F3
Molecular Weight304.36 g/mol
Exact Mass304.14
IUPAC Name5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene
SMILESCC(C)(C)c1cc(F)c([C@H]2C[C@H]2c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C19H19F3/c1-19(2,3)12-8-16(21)18(17(22)9-12)15-10-14(15)11-4-6-13(20)7-5-11/h4-9,14-15H,10H2,1-3H3/t14-,15-/m0/s1
InChIKeyJADBEHYBYTUBNE-GJZGRUSLSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.36
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene?
The IUPAC name of 5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene (CID 70988991) is 5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene.
What is the SMILES notation for 5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene?
The canonical SMILES for 5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene is CC(C)(C)c1cc(F)c([C@H]2C[C@H]2c2ccc(F)cc2)c(F)c1.
What is the InChIKey of 5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene?
The InChIKey is JADBEHYBYTUBNE-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H19F3/c1-19(2,3)12-8-16(21)18(17(22)9-12)15-10-14(15)11-4-6-13(20)7-5-11/h4-9,14-15H,10H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene?
5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene has a molecular weight of 304.36 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-difluoro-2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]benzene is sourced from PubChem (CID 70988991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).