(3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine

C12H14BrF2NO — CID 59543858

IUPAC(3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine
SMILESC[C@H]1COCCN1Cc1cc(F)c(Br)cc1F
InChIInChI=1S/C12H14BrF2NO/c1-8-7-17-3-2-16(8)6-9-4-12(15)10(13)5-11(9)14/h4-5,8H,2-3,6-7H2,1H3/t8-/m0/s1
InChIKeyFGQRMJLJZWOVMR-QMMMGPOBSA-N
MW306.15 g/mol
LogP2.95
Rot. Bonds2

About (3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine

(3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine (PubChem CID 59543858) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is (3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine
PubChem CID59543858
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name(3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine
SMILESC[C@H]1COCCN1Cc1cc(F)c(Br)cc1F
InChIInChI=1S/C12H14BrF2NO/c1-8-7-17-3-2-16(8)6-9-4-12(15)10(13)5-11(9)14/h4-5,8H,2-3,6-7H2,1H3/t8-/m0/s1
InChIKeyFGQRMJLJZWOVMR-QMMMGPOBSA-N
XLogP2.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine (CID 59543858) is (3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine is C[C@H]1COCCN1Cc1cc(F)c(Br)cc1F.
What is the InChIKey of (3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine?
The InChIKey is FGQRMJLJZWOVMR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c1-8-7-17-3-2-16(8)6-9-4-12(15)10(13)5-11(9)14/h4-5,8H,2-3,6-7H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine?
(3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine has a molecular weight of 306.15 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-bromo-2,5-difluorophenyl)methyl]-3-methylmorpholine is sourced from PubChem (CID 59543858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).