[(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate

C14H16BrFO3 — CID 99642168

IUPAC[(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate
SMILESO=C(Cc1cc(F)ccc1Br)OC[C@@H]1CCCCO1
InChIInChI=1S/C14H16BrFO3/c15-13-5-4-11(16)7-10(13)8-14(17)19-9-12-3-1-2-6-18-12/h4-5,7,12H,1-3,6,8-9H2/t12-/m0/s1
InChIKeySMOLNOPKKMVWRR-LBPRGKRZSA-N
MW331.18 g/mol
LogP3.24
Rot. Bonds4

About [(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate

[(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate (PubChem CID 99642168) has the molecular formula C14H16BrFO3 and a molecular weight of 331.18 g/mol. Its IUPAC name is [(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate.

Molecular Properties

Compound Name[(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate
PubChem CID99642168
Molecular FormulaC14H16BrFO3
Molecular Weight331.18 g/mol
Exact Mass330.03
IUPAC Name[(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate
SMILESO=C(Cc1cc(F)ccc1Br)OC[C@@H]1CCCCO1
InChIInChI=1S/C14H16BrFO3/c15-13-5-4-11(16)7-10(13)8-14(17)19-9-12-3-1-2-6-18-12/h4-5,7,12H,1-3,6,8-9H2/t12-/m0/s1
InChIKeySMOLNOPKKMVWRR-LBPRGKRZSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxolan-2-ylmethyl 2-(2-aminophenyl)acetate
CID 61308884
oxan-2-ylmethyl 2-(4-bromophenoxy)acetate
CID 78769379
cyclopropylmethyl 2-(2-bromo-4-fluorophenyl)acetate
CID 86801392
N-(2-bromo-5-fluorophenyl)-3-(oxan-2-yl)propanamide
CID 113255462
[(2R)-oxolan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 129404823
5-fluoro-2-[[(2R)-oxan-2-yl]methoxy]aniline
CID 26189643
oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
2-amino-5-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzamide
CID 61430574
1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea
CID 119034430
oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate
CID 107271843

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate?
The IUPAC name of [(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate (CID 99642168) is [(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate.
What is the SMILES notation for [(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate?
The canonical SMILES for [(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate is O=C(Cc1cc(F)ccc1Br)OC[C@@H]1CCCCO1.
What is the InChIKey of [(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate?
The InChIKey is SMOLNOPKKMVWRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16BrFO3/c15-13-5-4-11(16)7-10(13)8-14(17)19-9-12-3-1-2-6-18-12/h4-5,7,12H,1-3,6,8-9H2/t12-/m0/s1.
What are the key properties of [(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate?
[(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate has a molecular weight of 331.18 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxan-2-yl]methyl 2-(2-bromo-5-fluorophenyl)acetate is sourced from PubChem (CID 99642168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).