phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate

C13H13F3O2 — CID 158904220

IUPACphenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate
SMILESO=C(C[C@@H](C1CC1)C(F)(F)F)Oc1ccccc1
InChIInChI=1S/C13H13F3O2/c14-13(15,16)11(9-6-7-9)8-12(17)18-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/t11-/m0/s1
InChIKeyJFVJWBCREVRDDF-NSHDSACASA-N
MW258.24 g/mol
LogP3.57
Rot. Bonds4

About phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate

phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate (PubChem CID 158904220) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namephenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate
PubChem CID158904220
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Namephenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate
SMILESO=C(C[C@@H](C1CC1)C(F)(F)F)Oc1ccccc1
InChIInChI=1S/C13H13F3O2/c14-13(15,16)11(9-6-7-9)8-12(17)18-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/t11-/m0/s1
InChIKeyJFVJWBCREVRDDF-NSHDSACASA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl (3R)-3-cyclopropyl-3-pyridin-3-ylpropanoate
CID 161388119
phenyl (3S)-3-cyclohexylpentanoate
CID 157293682
phenyl 4,4,4-trichloro-3-hydroxybutanoate
CID 4027551
phenyl 3-hydroxybutanoate
CID 15128113
phenyl N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamate
CID 135154221
diphenyl 2-methylbutanedioate
CID 19419895
4-oxo-4-phenoxy-2-phenylbutanoic acid
CID 70447338
3-cyclohexyl-4,4,4-trifluorobutanoic acid
CID 63155372
phenyl N-(2-cyclopropylpropyl)carbamate
CID 115591281
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
(2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate
CID 10600883
3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid
CID 104575942

Frequently Asked Questions

What is the IUPAC name of phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate?
The IUPAC name of phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate (CID 158904220) is phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate.
What is the SMILES notation for phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate?
The canonical SMILES for phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate is O=C(C[C@@H](C1CC1)C(F)(F)F)Oc1ccccc1.
What is the InChIKey of phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate?
The InChIKey is JFVJWBCREVRDDF-NSHDSACASA-N. The full InChI is InChI=1S/C13H13F3O2/c14-13(15,16)11(9-6-7-9)8-12(17)18-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/t11-/m0/s1.
What are the key properties of phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate?
phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate has a molecular weight of 258.24 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate is sourced from PubChem (CID 158904220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).