3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine

C11H15ClFNO2 — CID 112653856

IUPAC3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine
SMILESCOC(OC)C(N)Cc1cccc(F)c1Cl
InChIInChI=1S/C11H15ClFNO2/c1-15-11(16-2)9(14)6-7-4-3-5-8(13)10(7)12/h3-5,9,11H,6,14H2,1-2H3
InChIKeyKTGKVRYUDHXIKD-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.97
Rot. Bonds5

About 3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine

3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine (PubChem CID 112653856) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is 3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine.

Molecular Properties

Compound Name3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine
PubChem CID112653856
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Name3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine
SMILESCOC(OC)C(N)Cc1cccc(F)c1Cl
InChIInChI=1S/C11H15ClFNO2/c1-15-11(16-2)9(14)6-7-4-3-5-8(13)10(7)12/h3-5,9,11H,6,14H2,1-2H3
InChIKeyKTGKVRYUDHXIKD-UHFFFAOYSA-N
XLogP1.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-difluorophenyl)-1,1-dimethoxypropan-2-amine
CID 79493337
3-(2-chlorophenyl)-1,1-dimethoxypropan-2-amine
CID 79492735
1-(2-chloro-3-fluorophenyl)-3-methoxybutan-2-ol
CID 112653497
2-(2-chloro-3-fluorophenyl)-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 115983920
methyl 3-(2-chloro-3-fluorophenyl)-2-hydroxypropanoate
CID 112653100
1-(2-chloro-3-fluorophenyl)-3-(2-methoxyethoxy)propan-2-amine
CID 114032967
2-(2-chloro-3-fluorophenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 105032540
2-chloro-1-[(2-chloro-3-fluorophenyl)methyl]-3-fluorobenzene
CID 173100406
2-[(2-chloro-3-fluorophenyl)methyl]-3-(2-methoxyphenyl)propan-1-amine
CID 115984180
2-(2-chloro-3-fluorophenyl)-1-(2-fluoro-3-methylphenyl)ethanamine
CID 105032385
1-(2-chloro-3-fluorophenyl)octan-2-amine
CID 105032513
[1-(2-chloro-3-fluorophenyl)-4-methylpentan-2-yl]hydrazine
CID 105198841

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine?
The IUPAC name of 3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine (CID 112653856) is 3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine.
What is the SMILES notation for 3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine?
The canonical SMILES for 3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine is COC(OC)C(N)Cc1cccc(F)c1Cl.
What is the InChIKey of 3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine?
The InChIKey is KTGKVRYUDHXIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2/c1-15-11(16-2)9(14)6-7-4-3-5-8(13)10(7)12/h3-5,9,11H,6,14H2,1-2H3.
What are the key properties of 3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine?
3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine has a molecular weight of 247.70 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-fluorophenyl)-1,1-dimethoxypropan-2-amine is sourced from PubChem (CID 112653856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).