trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid

C10H7F3O2 — CID 95003995

IUPACtrans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H7F3O2/c11-7-1-4(2-8(12)9(7)13)5-3-6(5)10(14)15/h1-2,5-6H,3H2,(H,14,15)/t5-,6+/m0/s1
InChIKeyDYBOZKSUIBJLJN-NTSWFWBYSA-N
MW216.16 g/mol
LogP2.29
Rot. Bonds2

About trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 95003995) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID95003995
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Nametrans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H7F3O2/c11-7-1-4(2-8(12)9(7)13)5-3-6(5)10(14)15/h1-2,5-6H,3H2,(H,14,15)/t5-,6+/m0/s1
InChIKeyDYBOZKSUIBJLJN-NTSWFWBYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butyl-3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 67046563
(1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid
CID 101361663
trans-(1R,2R)-2-(2,6-difluorophenyl)cyclopropane-1-carboxylic acid
CID 93299333
trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888164
cis-(1S,2R)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888162
trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 141381096
trans-(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylic acid
CID 96658212
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
trans-(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 138987329
2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride
CID 140555388
trans-(1R,2R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 6993920
(1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 70153903

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid (CID 95003995) is trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is DYBOZKSUIBJLJN-NTSWFWBYSA-N. The full InChI is InChI=1S/C10H7F3O2/c11-7-1-4(2-8(12)9(7)13)5-3-6(5)10(14)15/h1-2,5-6H,3H2,(H,14,15)/t5-,6+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 216.16 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95003995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).