3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate

C18H22BrF3O2 — CID 159209018

IUPAC3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate
SMILESBrCC#CC1CC1.CCOC(=O)C(CC#CC1CC1)CC(F)(F)F
InChIInChI=1S/C12H15F3O2.C6H7Br/c1-2-17-11(16)10(8-12(13,14)15)5-3-4-9-6-7-9;7-5-1-2-6-3-4-6/h9-10H,2,5-8H2,1H3;6H,3-5H2
InChIKeyKQGFBKOIKQLWMQ-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.72
Rot. Bonds4

About 3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate

3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate (PubChem CID 159209018) has the molecular formula C18H22BrF3O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate.

Molecular Properties

Compound Name3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate
PubChem CID159209018
Molecular FormulaC18H22BrF3O2
Molecular Weight407.27 g/mol
Exact Mass406.08
IUPAC Name3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate
SMILESBrCC#CC1CC1.CCOC(=O)C(CC#CC1CC1)CC(F)(F)F
InChIInChI=1S/C12H15F3O2.C6H7Br/c1-2-17-11(16)10(8-12(13,14)15)5-3-4-9-6-7-9;7-5-1-2-6-3-4-6/h9-10H,2,5-8H2,1H3;6H,3-5H2
InChIKeyKQGFBKOIKQLWMQ-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-5-cyclohexyl-2-hydroxypent-4-ynoate
CID 15506006
3-cyclopropylprop-2-ynyl ethyl carbonate
CID 164513829
ethyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 19805842
ethyl (2S)-2-(aminomethyl)-4-methylpentanoate
CID 94397761
ethyl 2-(aminomethyl)-4-methylpentanoate
CID 16641205
ethyl 4,4,4-trifluoro-2-formylbutanoate
CID 10997959
ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate
CID 10447040
ethyl 2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 14936847
ethyl (2S,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 11120034
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
diethyl 2-oxo-3-(2,2,2-trifluoroethyl)butanedioate
CID 87855396
ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
CID 154727174

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate?
The IUPAC name of 3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate (CID 159209018) is 3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate.
What is the SMILES notation for 3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate?
The canonical SMILES for 3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate is BrCC#CC1CC1.CCOC(=O)C(CC#CC1CC1)CC(F)(F)F.
What is the InChIKey of 3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate?
The InChIKey is KQGFBKOIKQLWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2.C6H7Br/c1-2-17-11(16)10(8-12(13,14)15)5-3-4-9-6-7-9;7-5-1-2-6-3-4-6/h9-10H,2,5-8H2,1H3;6H,3-5H2.
What are the key properties of 3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate?
3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate has a molecular weight of 407.27 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-ynylcyclopropane;ethyl 5-cyclopropyl-2-(2,2,2-trifluoroethyl)pent-4-ynoate is sourced from PubChem (CID 159209018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).