methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate

C14H16BrF2NO3 — CID 106270408

IUPACmethyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(Cc2c(F)ccc(Br)c2F)CCO1
InChIInChI=1S/C14H16BrF2NO3/c1-20-13(19)6-9-7-18(4-5-21-9)8-10-12(16)3-2-11(15)14(10)17/h2-3,9H,4-8H2,1H3
InChIKeyNFTYGIVXWAVIPQ-UHFFFAOYSA-N
MW364.19 g/mol
LogP2.49
Rot. Bonds4

About methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate

methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate (PubChem CID 106270408) has the molecular formula C14H16BrF2NO3 and a molecular weight of 364.19 g/mol. Its IUPAC name is methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate
PubChem CID106270408
Molecular FormulaC14H16BrF2NO3
Molecular Weight364.19 g/mol
Exact Mass363.03
IUPAC Namemethyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(Cc2c(F)ccc(Br)c2F)CCO1
InChIInChI=1S/C14H16BrF2NO3/c1-20-13(19)6-9-7-18(4-5-21-9)8-10-12(16)3-2-11(15)14(10)17/h2-3,9H,4-8H2,1H3
InChIKeyNFTYGIVXWAVIPQ-UHFFFAOYSA-N
XLogP2.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile
CID 106264004
methyl 2-[4-[(3-bromophenyl)methyl]morpholin-2-yl]acetate
CID 79822600
methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate
CID 106270339
methyl 2-[4-[[4-(aminomethyl)-2-fluorophenyl]methyl]morpholin-2-yl]acetate
CID 115533910
methyl 5-[[2-(2-methoxy-2-oxoethyl)morpholin-4-yl]methyl]furan-2-carboxylate
CID 79827347
methyl 2-[4-[(4-cyano-2-fluorophenyl)methyl]morpholin-2-yl]acetate
CID 79827334
methyl 2-[4-[(3-cyano-2-fluorophenyl)methyl]morpholin-2-yl]acetate
CID 103886154
methyl 2-[4-[(2,5-dimethylphenyl)methyl]morpholin-2-yl]acetate
CID 79822519
methyl 2-[(2R)-4-[(2-chlorophenyl)methyl]morpholin-2-yl]acetate
CID 97062552
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 106270378
methyl 2-[4-[(3-methylphenyl)methyl]morpholin-2-yl]acetate
CID 79822269
2-[4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-2-yl]acetic acid
CID 66433098

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate (CID 106270408) is methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate is COC(=O)CC1CN(Cc2c(F)ccc(Br)c2F)CCO1.
What is the InChIKey of methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate?
The InChIKey is NFTYGIVXWAVIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO3/c1-20-13(19)6-9-7-18(4-5-21-9)8-10-12(16)3-2-11(15)14(10)17/h2-3,9H,4-8H2,1H3.
What are the key properties of methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate?
methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate has a molecular weight of 364.19 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate is sourced from PubChem (CID 106270408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).