4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine

C13H17BrFNO — CID 107081189

IUPAC4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1c1ccc(F)cc1CBr
InChIInChI=1S/C13H17BrFNO/c1-13(2)9-17-6-5-16(13)12-4-3-11(15)7-10(12)8-14/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyLSPLQEZZLUCIAH-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.34
Rot. Bonds2

About 4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine

4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine (PubChem CID 107081189) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine.

Molecular Properties

Compound Name4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine
PubChem CID107081189
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1c1ccc(F)cc1CBr
InChIInChI=1S/C13H17BrFNO/c1-13(2)9-17-6-5-16(13)12-4-3-11(15)7-10(12)8-14/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyLSPLQEZZLUCIAH-UHFFFAOYSA-N
XLogP3.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-(Morpholin-4-yl)phenyl)methanamine
CID 2776563
4-(p-Tolyl)morpholine
CID 766255
2-Fluoro-6-morpholinobenzonitrile
CID 654627
[3-Fluoro-4-(morpholin-4-yl)phenyl]methanamine
CID 11572017
N,N-dimethyl-4-(2-morpholin-4-ylethyl)aniline
CID 3830898
2-fluoro-6-[4-[(2R)-1-methoxypropan-2-yl]piperazin-1-yl]benzonitrile
CID 95339350
Methyl-(2-morpholin-4-yl-benzyl)-amine
CID 7064030
4-(4-Trifluoromethylphenyl)morpholine
CID 10933310
o-Propionotoluidide, 3-bromo-N-(2-methoxyethyl)-
CID 24843823
(4-(2,6-Dimethylmorpholin-4-yl)-3-fluorophenyl)methanamine
CID 43122235
5-Fluoro-2-(4-morpholinyl)benzenemethanamine
CID 43313666
3-Methyl-4-morpholinophenylboronic acid
CID 56972862

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine?
The IUPAC name of 4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine (CID 107081189) is 4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine.
What is the SMILES notation for 4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine?
The canonical SMILES for 4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine is CC1(C)COCCN1c1ccc(F)cc1CBr.
What is the InChIKey of 4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine?
The InChIKey is LSPLQEZZLUCIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-13(2)9-17-6-5-16(13)12-4-3-11(15)7-10(12)8-14/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine?
4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine has a molecular weight of 302.19 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-4-fluorophenyl]-3,3-dimethylmorpholine is sourced from PubChem (CID 107081189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).