1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol

C13H17BrClF3O — CID 102472337

IUPAC1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol
SMILESC=CCC(O)(CBr)[C@H]1[C@@H](/C=C(\Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C13H17BrClF3O/c1-4-5-12(19,7-14)10-8(11(10,2)3)6-9(15)13(16,17)18/h4,6,8,10,19H,1,5,7H2,2-3H3/b9-6-/t8-,10+,12?/m1/s1
InChIKeyACQYGIJMQHUPJK-VWNYJNAISA-N
MW361.63 g/mol
LogP4.65
Rot. Bonds5

About 1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol

1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol (PubChem CID 102472337) has the molecular formula C13H17BrClF3O and a molecular weight of 361.63 g/mol. Its IUPAC name is 1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol.

Molecular Properties

Compound Name1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol
PubChem CID102472337
Molecular FormulaC13H17BrClF3O
Molecular Weight361.63 g/mol
Exact Mass360.01
IUPAC Name1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol
SMILESC=CCC(O)(CBr)[C@H]1[C@@H](/C=C(\Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C13H17BrClF3O/c1-4-5-12(19,7-14)10-8(11(10,2)3)6-9(15)13(16,17)18/h4,6,8,10,19H,1,5,7H2,2-3H3/b9-6-/t8-,10+,12?/m1/s1
InChIKeyACQYGIJMQHUPJK-VWNYJNAISA-N
XLogP4.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol?
The IUPAC name of 1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol (CID 102472337) is 1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol.
What is the SMILES notation for 1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol?
The canonical SMILES for 1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol is C=CCC(O)(CBr)[C@H]1[C@@H](/C=C(\Cl)C(F)(F)F)C1(C)C.
What is the InChIKey of 1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol?
The InChIKey is ACQYGIJMQHUPJK-VWNYJNAISA-N. The full InChI is InChI=1S/C13H17BrClF3O/c1-4-5-12(19,7-14)10-8(11(10,2)3)6-9(15)13(16,17)18/h4,6,8,10,19H,1,5,7H2,2-3H3/b9-6-/t8-,10+,12?/m1/s1.
What are the key properties of 1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol?
1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol has a molecular weight of 361.63 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]pent-4-en-2-ol is sourced from PubChem (CID 102472337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).