1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

C10H12ClF6NO2 — CID 103310993

IUPAC1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESCC1COC(CCl)CN1C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12ClF6NO2/c1-5-4-20-6(2-11)3-18(5)8(19)7(9(12,13)14)10(15,16)17/h5-7H,2-4H2,1H3
InChIKeyYWDBTXZNPWIBLP-UHFFFAOYSA-N
MW327.65 g/mol
LogP2.58
Rot. Bonds2

About 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (PubChem CID 103310993) has the molecular formula C10H12ClF6NO2 and a molecular weight of 327.65 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
PubChem CID103310993
Molecular FormulaC10H12ClF6NO2
Molecular Weight327.65 g/mol
Exact Mass327.05
IUPAC Name1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESCC1COC(CCl)CN1C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12ClF6NO2/c1-5-4-20-6(2-11)3-18(5)8(19)7(9(12,13)14)10(15,16)17/h5-7H,2-4H2,1H3
InChIKeyYWDBTXZNPWIBLP-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.65
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (CID 103310993) is 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is CC1COC(CCl)CN1C(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The InChIKey is YWDBTXZNPWIBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF6NO2/c1-5-4-20-6(2-11)3-18(5)8(19)7(9(12,13)14)10(15,16)17/h5-7H,2-4H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one has a molecular weight of 327.65 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103310993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).