1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene

C20H21F3 — CID 177124857

IUPAC1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene
SMILESCC(C)(C)c1cccc(C(F)(F)c2cccc(C3CC3)c2)c1F
InChIInChI=1S/C20H21F3/c1-19(2,3)16-8-5-9-17(18(16)21)20(22,23)15-7-4-6-14(12-15)13-10-11-13/h4-9,12-13H,10-11H2,1-3H3
InChIKeySCKWFIQFHILLGT-UHFFFAOYSA-N
MW318.38 g/mol
LogP6.14
Rot. Bonds3

About 1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene

1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene (PubChem CID 177124857) has the molecular formula C20H21F3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene
PubChem CID177124857
Molecular FormulaC20H21F3
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene
SMILESCC(C)(C)c1cccc(C(F)(F)c2cccc(C3CC3)c2)c1F
InChIInChI=1S/C20H21F3/c1-19(2,3)16-8-5-9-17(18(16)21)20(22,23)15-7-4-6-14(12-15)13-10-11-13/h4-9,12-13H,10-11H2,1-3H3
InChIKeySCKWFIQFHILLGT-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.38
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene?
The IUPAC name of 1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene (CID 177124857) is 1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene.
What is the SMILES notation for 1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene?
The canonical SMILES for 1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene is CC(C)(C)c1cccc(C(F)(F)c2cccc(C3CC3)c2)c1F.
What is the InChIKey of 1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene?
The InChIKey is SCKWFIQFHILLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3/c1-19(2,3)16-8-5-9-17(18(16)21)20(22,23)15-7-4-6-14(12-15)13-10-11-13/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene?
1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene has a molecular weight of 318.38 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3-cyclopropylphenyl)-difluoromethyl]-2-fluorobenzene is sourced from PubChem (CID 177124857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).