benzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate

C19H14BrF3O2 — CID 168720835

IUPACbenzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate
SMILESO=C(CCC#Cc1ccc(Br)c(C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C19H14BrF3O2/c20-17-11-10-14(12-16(17)19(21,22)23)6-4-5-9-18(24)25-13-15-7-2-1-3-8-15/h1-3,7-8,10-12H,5,9,13H2
InChIKeyISDPFPGJUFKRTQ-UHFFFAOYSA-N
MW411.22 g/mol
LogP5.34
Rot. Bonds4

About benzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate

benzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate (PubChem CID 168720835) has the molecular formula C19H14BrF3O2 and a molecular weight of 411.22 g/mol. Its IUPAC name is benzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate.

Molecular Properties

Compound Namebenzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate
PubChem CID168720835
Molecular FormulaC19H14BrF3O2
Molecular Weight411.22 g/mol
Exact Mass410.01
IUPAC Namebenzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate
SMILESO=C(CCC#Cc1ccc(Br)c(C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C19H14BrF3O2/c20-17-11-10-14(12-16(17)19(21,22)23)6-4-5-9-18(24)25-13-15-7-2-1-3-8-15/h1-3,7-8,10-12H,5,9,13H2
InChIKeyISDPFPGJUFKRTQ-UHFFFAOYSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.22
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463035
benzyl 3-cyanopropanoate
CID 14568318
benzyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289043
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate
CID 158691990
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-one
CID 165042761
azane;benzyl 3-phenylpropanoate
CID 175136325
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116
benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate
CID 170462925
benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463173
benzyl N-[4-[3-amino-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463172

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate?
The IUPAC name of benzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate (CID 168720835) is benzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate.
What is the SMILES notation for benzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate?
The canonical SMILES for benzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate is O=C(CCC#Cc1ccc(Br)c(C(F)(F)F)c1)OCc1ccccc1.
What is the InChIKey of benzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate?
The InChIKey is ISDPFPGJUFKRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3O2/c20-17-11-10-14(12-16(17)19(21,22)23)6-4-5-9-18(24)25-13-15-7-2-1-3-8-15/h1-3,7-8,10-12H,5,9,13H2.
What are the key properties of benzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate?
benzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate has a molecular weight of 411.22 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-ynoate is sourced from PubChem (CID 168720835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).