[4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone

C13H13BrF3NO3 — CID 172647360

IUPAC[4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(Br)cc2OC(F)(F)F)CCO1
InChIInChI=1S/C13H13BrF3NO3/c1-8-7-18(4-5-20-8)12(19)10-3-2-9(14)6-11(10)21-13(15,16)17/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1
InChIKeySQYVHWWIXINFTQ-MRVPVSSYSA-N
MW368.15 g/mol
LogP3.21
Rot. Bonds2

About [4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone

[4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone (PubChem CID 172647360) has the molecular formula C13H13BrF3NO3 and a molecular weight of 368.15 g/mol. Its IUPAC name is [4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone
PubChem CID172647360
Molecular FormulaC13H13BrF3NO3
Molecular Weight368.15 g/mol
Exact Mass367.00
IUPAC Name[4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(Br)cc2OC(F)(F)F)CCO1
InChIInChI=1S/C13H13BrF3NO3/c1-8-7-18(4-5-20-8)12(19)10-3-2-9(14)6-11(10)21-13(15,16)17/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1
InChIKeySQYVHWWIXINFTQ-MRVPVSSYSA-N
XLogP3.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-bromo-1-methylindol-3-yl)-(2-methylmorpholin-4-yl)methanone
CID 172654878
(4-bromo-2-methoxyphenyl)-(2-ethylmorpholin-4-yl)methanone
CID 78988641
(2-bromo-4-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647327
(6-bromonaphthalen-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 115283093
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
(6-bromo-1H-indol-3-yl)-(2-methylmorpholin-4-yl)methanone
CID 172654877
[2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647312
(4-bromo-2-fluoro-3-methylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 171382981
[4-bromo-2-(trifluoromethyl)phenyl]-(2-ethylmorpholin-4-yl)methanone
CID 103925202
(4-bromo-2,6-difluorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 71683349
(4-bromo-2-methoxyphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 78987895
[4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103925345

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone?
The IUPAC name of [4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone (CID 172647360) is [4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone?
The canonical SMILES for [4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(Br)cc2OC(F)(F)F)CCO1.
What is the InChIKey of [4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone?
The InChIKey is SQYVHWWIXINFTQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13BrF3NO3/c1-8-7-18(4-5-20-8)12(19)10-3-2-9(14)6-11(10)21-13(15,16)17/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1.
What are the key properties of [4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone?
[4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone has a molecular weight of 368.15 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(trifluoromethoxy)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 172647360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).