trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid

C10H8F2O2 — CID 51888164

IUPACtrans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C10H8F2O2/c11-5-1-2-9(12)7(3-5)6-4-8(6)10(13)14/h1-3,6,8H,4H2,(H,13,14)/t6-,8+/m1/s1
InChIKeyJBZJYHGCTGBDMR-SVRRBLITSA-N
MW198.17 g/mol
LogP2.15
Rot. Bonds2

About trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 51888164) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID51888164
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Nametrans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C10H8F2O2/c11-5-1-2-9(12)7(3-5)6-4-8(6)10(13)14/h1-3,6,8H,4H2,(H,13,14)/t6-,8+/m1/s1
InChIKeyJBZJYHGCTGBDMR-SVRRBLITSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid (CID 51888164) is trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is JBZJYHGCTGBDMR-SVRRBLITSA-N. The full InChI is InChI=1S/C10H8F2O2/c11-5-1-2-9(12)7(3-5)6-4-8(6)10(13)14/h1-3,6,8H,4H2,(H,13,14)/t6-,8+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 198.17 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51888164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).