cis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane

C19H33F3 — CID 158120114

IUPACcis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane
SMILESCC.CC.CC1CC1.C[C@@H]1C[C@@H]1F.Cc1ccc(F)cc1F
InChIInChI=1S/C7H6F2.C4H7F.C4H8.2C2H6/c1-5-2-3-6(8)4-7(5)9;1-3-2-4(3)5;1-4-2-3-4;2*1-2/h2-4H,1H3;3-4H,2H2,1H3;4H,2-3H2,1H3;2*1-2H3/t;3-,4+;;;/m.1.../s1
InChIKeyFRMSJJQIJFTYJE-XPBDUFJLSA-N
MW318.47 g/mol
LogP7.11
Rot. Bonds

About cis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane

cis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane (PubChem CID 158120114) has the molecular formula C19H33F3 and a molecular weight of 318.47 g/mol. Its IUPAC name is cis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane.

Molecular Properties

Compound Namecis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane
PubChem CID158120114
Molecular FormulaC19H33F3
Molecular Weight318.47 g/mol
Exact Mass318.25
IUPAC Namecis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane
SMILESCC.CC.CC1CC1.C[C@@H]1C[C@@H]1F.Cc1ccc(F)cc1F
InChIInChI=1S/C7H6F2.C4H7F.C4H8.2C2H6/c1-5-2-3-6(8)4-7(5)9;1-3-2-4(3)5;1-4-2-3-4;2*1-2/h2-4H,1H3;3-4H,2H2,1H3;4H,2-3H2,1H3;2*1-2H3/t;3-,4+;;;/m.1.../s1
InChIKeyFRMSJJQIJFTYJE-XPBDUFJLSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.47
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane?
The IUPAC name of cis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane (CID 158120114) is cis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane.
What is the SMILES notation for cis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane?
The canonical SMILES for cis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane is CC.CC.CC1CC1.C[C@@H]1C[C@@H]1F.Cc1ccc(F)cc1F.
What is the InChIKey of cis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane?
The InChIKey is FRMSJJQIJFTYJE-XPBDUFJLSA-N. The full InChI is InChI=1S/C7H6F2.C4H7F.C4H8.2C2H6/c1-5-2-3-6(8)4-7(5)9;1-3-2-4(3)5;1-4-2-3-4;2*1-2/h2-4H,1H3;3-4H,2H2,1H3;4H,2-3H2,1H3;2*1-2H3/t;3-,4+;;;/m.1.../s1.
What are the key properties of cis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane?
cis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane has a molecular weight of 318.47 g/mol, XLogP of 7.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-fluoro-2-methylcyclopropane;2,4-difluoro-1-methylbenzene;ethane;methylcyclopropane is sourced from PubChem (CID 158120114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).