trans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

C17H13BrF3NO2 — CID 97185617

IUPACtrans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESO=C(OCc1cncc(Br)c1)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13BrF3NO2/c18-11-5-10(7-22-8-11)9-24-16(23)14-6-13(14)12-3-1-2-4-15(12)17(19,20)21/h1-5,7-8,13-14H,6,9H2/t13-,14+/m1/s1
InChIKeyWFCLTFQLIGDJDS-KGLIPLIRSA-N
MW400.19 g/mol
LogP4.71
Rot. Bonds4

About trans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

trans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 97185617) has the molecular formula C17H13BrF3NO2 and a molecular weight of 400.19 g/mol. Its IUPAC name is trans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID97185617
Molecular FormulaC17H13BrF3NO2
Molecular Weight400.19 g/mol
Exact Mass399.01
IUPAC Nametrans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESO=C(OCc1cncc(Br)c1)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13BrF3NO2/c18-11-5-10(7-22-8-11)9-24-16(23)14-6-13(14)12-3-1-2-4-15(12)17(19,20)21/h1-5,7-8,13-14H,6,9H2/t13-,14+/m1/s1
InChIKeyWFCLTFQLIGDJDS-KGLIPLIRSA-N
XLogP4.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.19
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-3-pyridinyl)methyl 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 75403174
cis-(5-bromo-3-pyridinyl)methyl (1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 97185619
(2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71900564
cis-(3-methyl-1,2,4-oxadiazol-5-yl)methyl (1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 95914856
trans-(4-aminoquinazolin-2-yl)methyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 95781229
cis-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl (1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 97014133
4-bromo-N'-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]benzohydrazide
CID 78832337
trans-2-(2-oxopyrrolidin-1-yl)ethyl (1R,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 95908350
cis-(1R,2S)-N'-acetyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbohydrazide
CID 95907598
trans-(1S,2S)-N-(2-sulfamoylethyl)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 96559310
1-(2-bromocyclopropyl)-2-(trifluoromethyl)benzene
CID 130539881
(4-benzylpiperazin-1-yl)-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 97262774

Frequently Asked Questions

What is the IUPAC name of trans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (CID 97185617) is trans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is O=C(OCc1cncc(Br)c1)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of trans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is WFCLTFQLIGDJDS-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H13BrF3NO2/c18-11-5-10(7-22-8-11)9-24-16(23)14-6-13(14)12-3-1-2-4-15(12)17(19,20)21/h1-5,7-8,13-14H,6,9H2/t13-,14+/m1/s1.
What are the key properties of trans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
trans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 400.19 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(5-bromo-3-pyridinyl)methyl (1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 97185617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).