tert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate

C18H22BrF3O2 — CID 170757038

IUPACtert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1c(CBr)ccc(F)c1C1CCC(F)(F)CC1
InChIInChI=1S/C18H22BrF3O2/c1-17(2,3)24-16(23)15-12(10-19)4-5-13(20)14(15)11-6-8-18(21,22)9-7-11/h4-5,11H,6-10H2,1-3H3
InChIKeyPIIJDBBPTVGFRW-UHFFFAOYSA-N
MW407.27 g/mol
LogP5.97
Rot. Bonds3

About tert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate

tert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate (PubChem CID 170757038) has the molecular formula C18H22BrF3O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is tert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate
PubChem CID170757038
Molecular FormulaC18H22BrF3O2
Molecular Weight407.27 g/mol
Exact Mass406.08
IUPAC Nametert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1c(CBr)ccc(F)c1C1CCC(F)(F)CC1
InChIInChI=1S/C18H22BrF3O2/c1-17(2,3)24-16(23)15-12(10-19)4-5-13(20)14(15)11-6-8-18(21,22)9-7-11/h4-5,11H,6-10H2,1-3H3
InChIKeyPIIJDBBPTVGFRW-UHFFFAOYSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.27
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-(4,4-difluorocyclohexyl)-3-fluoro-2-methylbenzoate
CID 170757546
tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate
CID 170757331
methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
CID 90436246
2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate
CID 158276986
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
tert-butyl 4-(2,3-difluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 58149951
tert-butyl 4-(2,3-difluoro-6-methylphenyl)piperidine-1-carboxylate
CID 58149940
tert-butyl 3-fluoro-6-iodo-2-methylbenzoate
CID 170756952
tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 146223672
tert-butyl (3R)-3-amino-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate
CID 125458865

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate?
The IUPAC name of tert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate (CID 170757038) is tert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate.
What is the SMILES notation for tert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate?
The canonical SMILES for tert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate is CC(C)(C)OC(=O)c1c(CBr)ccc(F)c1C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate?
The InChIKey is PIIJDBBPTVGFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF3O2/c1-17(2,3)24-16(23)15-12(10-19)4-5-13(20)14(15)11-6-8-18(21,22)9-7-11/h4-5,11H,6-10H2,1-3H3.
What are the key properties of tert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate?
tert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate has a molecular weight of 407.27 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(bromomethyl)-2-(4,4-difluorocyclohexyl)-3-fluorobenzoate is sourced from PubChem (CID 170757038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).