trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid

C9H11F3O2 — CID 66824291

IUPACtrans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1/C=C/C(F)(F)F
InChIInChI=1S/C9H11F3O2/c1-8(2)5(6(8)7(13)14)3-4-9(10,11)12/h3-6H,1-2H3,(H,13,14)/b4-3+/t5-,6-/m0/s1
InChIKeyNEWUEEGNRXFZAP-WFYOFFIASA-N
MW208.18 g/mol
LogP2.46
Rot. Bonds2

About trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid

trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 66824291) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID66824291
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1/C=C/C(F)(F)F
InChIInChI=1S/C9H11F3O2/c1-8(2)5(6(8)7(13)14)3-4-9(10,11)12/h3-6H,1-2H3,(H,13,14)/b4-3+/t5-,6-/m0/s1
InChIKeyNEWUEEGNRXFZAP-WFYOFFIASA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid (CID 66824291) is trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1/C=C/C(F)(F)F.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is NEWUEEGNRXFZAP-WFYOFFIASA-N. The full InChI is InChI=1S/C9H11F3O2/c1-8(2)5(6(8)7(13)14)3-4-9(10,11)12/h3-6H,1-2H3,(H,13,14)/b4-3+/t5-,6-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 208.18 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66824291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).