tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate

C15H18FIO2 — CID 144850166

IUPACtert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(C(F)(I)C2CC2)c1
InChIInChI=1S/C15H18FIO2/c1-14(2,3)19-13(18)10-5-4-6-12(9-10)15(16,17)11-7-8-11/h4-6,9,11H,7-8H2,1-3H3
InChIKeyUYEVWUDZJUXMCH-UHFFFAOYSA-N
MW376.21 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate

tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate (PubChem CID 144850166) has the molecular formula C15H18FIO2 and a molecular weight of 376.21 g/mol. Its IUPAC name is tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate
PubChem CID144850166
Molecular FormulaC15H18FIO2
Molecular Weight376.21 g/mol
Exact Mass376.03
IUPAC Nametert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(C(F)(I)C2CC2)c1
InChIInChI=1S/C15H18FIO2/c1-14(2,3)19-13(18)10-5-4-6-12(9-10)15(16,17)11-7-8-11/h4-6,9,11H,7-8H2,1-3H3
InChIKeyUYEVWUDZJUXMCH-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664
tert-butyl 3-iodobenzoate
CID 18386959
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
tert-butyl 3-[amino(methyl)amino]benzoate
CID 151677747
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
(2-ethylcyclohexyl) 3-(trifluoromethyl)benzoate
CID 599330
CID 162139404
CID 162139404
tert-butyl 3-ethynylbenzoate
CID 71743555
methyl 3-(1-amino-2-cyclobutyl-1-sulfanylidenepropan-2-yl)benzoate
CID 174969280
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
tert-butyl 3-(ethylamino)benzoate
CID 18375541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate?
The IUPAC name of tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate (CID 144850166) is tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate.
What is the SMILES notation for tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate?
The canonical SMILES for tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate is CC(C)(C)OC(=O)c1cccc(C(F)(I)C2CC2)c1.
What is the InChIKey of tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate?
The InChIKey is UYEVWUDZJUXMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FIO2/c1-14(2,3)19-13(18)10-5-4-6-12(9-10)15(16,17)11-7-8-11/h4-6,9,11H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate?
tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate has a molecular weight of 376.21 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate is sourced from PubChem (CID 144850166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).