2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene

C13H14F4 — CID 167340103

IUPAC2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene
SMILESCC(C)[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C13H14F4/c1-7(2)10-6-11(10)9-4-3-8(5-12(9)14)13(15,16)17/h3-5,7,10-11H,6H2,1-2H3/t10-,11-/m1/s1
InChIKeyANPBLQOFFULFBN-GHMZBOCLSA-N
MW246.25 g/mol
LogP4.60
Rot. Bonds2

About 2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene

2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene (PubChem CID 167340103) has the molecular formula C13H14F4 and a molecular weight of 246.25 g/mol. Its IUPAC name is 2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene
PubChem CID167340103
Molecular FormulaC13H14F4
Molecular Weight246.25 g/mol
Exact Mass246.10
IUPAC Name2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene
SMILESCC(C)[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C13H14F4/c1-7(2)10-6-11(10)9-4-3-8(5-12(9)14)13(15,16)17/h3-5,7,10-11H,6H2,1-2H3/t10-,11-/m1/s1
InChIKeyANPBLQOFFULFBN-GHMZBOCLSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene (CID 167340103) is 2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene is CC(C)[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene?
The InChIKey is ANPBLQOFFULFBN-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H14F4/c1-7(2)10-6-11(10)9-4-3-8(5-12(9)14)13(15,16)17/h3-5,7,10-11H,6H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene?
2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene has a molecular weight of 246.25 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(1S,2R)-2-propan-2-ylcyclopropyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 167340103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).