4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine

C13H17BrFNO — CID 54971347

IUPAC4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine
SMILESCCC1COCCN1Cc1ccc(Br)cc1F
InChIInChI=1S/C13H17BrFNO/c1-2-12-9-17-6-5-16(12)8-10-3-4-11(14)7-13(10)15/h3-4,7,12H,2,5-6,8-9H2,1H3
InChIKeyBIENWSVDIJSACC-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.20
Rot. Bonds3

About 4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine

4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine (PubChem CID 54971347) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine
PubChem CID54971347
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine
SMILESCCC1COCCN1Cc1ccc(Br)cc1F
InChIInChI=1S/C13H17BrFNO/c1-2-12-9-17-6-5-16(12)8-10-3-4-11(14)7-13(10)15/h3-4,7,12H,2,5-6,8-9H2,1H3
InChIKeyBIENWSVDIJSACC-UHFFFAOYSA-N
XLogP3.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane
CID 113441891
3-bromo-4-[(3-ethylmorpholin-4-yl)methyl]aniline
CID 60790715
4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylmorpholine
CID 65326745
2-[(3-ethylmorpholin-4-yl)methyl]-4-fluorobenzoic acid
CID 114014611
2-[4-bromo-2-(3-ethylmorpholin-4-yl)phenyl]ethanamine
CID 63782402
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 60584720
(3S)-4-benzyl-3-ethylmorpholine
CID 54501252
4-[(3-bromothiophen-2-yl)methyl]-3-ethylmorpholine
CID 55208223
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926963
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 60684893
1-(4-bromo-2-chlorophenyl)-3-(3-ethylmorpholin-4-yl)propan-1-amine
CID 82779969
2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid
CID 113471103

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine (CID 54971347) is 4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine is CCC1COCCN1Cc1ccc(Br)cc1F.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine?
The InChIKey is BIENWSVDIJSACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-2-12-9-17-6-5-16(12)8-10-3-4-11(14)7-13(10)15/h3-4,7,12H,2,5-6,8-9H2,1H3.
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine?
4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine has a molecular weight of 302.19 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine is sourced from PubChem (CID 54971347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).