(3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone

C13H14Cl2FNO2 — CID 102937575

IUPAC(3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone
SMILESCC1CN(C(=O)c2cccc(Cl)c2F)CC(CCl)O1
InChIInChI=1S/C13H14Cl2FNO2/c1-8-6-17(7-9(5-14)19-8)13(18)10-3-2-4-11(15)12(10)16/h2-4,8-9H,5-7H2,1H3
InChIKeyKKEJCPIGDQQSJX-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.95
Rot. Bonds2

About (3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone

(3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone (PubChem CID 102937575) has the molecular formula C13H14Cl2FNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone
PubChem CID102937575
Molecular FormulaC13H14Cl2FNO2
Molecular Weight306.16 g/mol
Exact Mass305.04
IUPAC Name(3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone
SMILESCC1CN(C(=O)c2cccc(Cl)c2F)CC(CCl)O1
InChIInChI=1S/C13H14Cl2FNO2/c1-8-6-17(7-9(5-14)19-8)13(18)10-3-2-4-11(15)12(10)16/h2-4,8-9H,5-7H2,1H3
InChIKeyKKEJCPIGDQQSJX-UHFFFAOYSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.95
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-chloro-3-fluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102934491
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(2-fluoro-3-methylphenyl)methanone
CID 103933005
(2-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3516702
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 102937402
(3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984224
(2-bromo-3-fluorophenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102932978
(2-amino-3-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 113331638
1-benzothiophen-3-yl-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone
CID 102937282
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-naphthalen-1-ylmethanone
CID 102934601
(5-chlorofuran-2-yl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone
CID 106690235
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(furan-2-yl)methanone
CID 102937304
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(4-fluoro-2-nitrophenyl)methanone
CID 102937599

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone (CID 102937575) is (3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone is CC1CN(C(=O)c2cccc(Cl)c2F)CC(CCl)O1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone?
The InChIKey is KKEJCPIGDQQSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FNO2/c1-8-6-17(7-9(5-14)19-8)13(18)10-3-2-4-11(15)12(10)16/h2-4,8-9H,5-7H2,1H3.
What are the key properties of (3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone?
(3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone has a molecular weight of 306.16 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 (3-chloro-2-fluorophenyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 102937575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).