1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine

C12H17ClFNO — CID 103029521

IUPAC1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine
SMILESCOC(C)(C)CC(N)c1cc(F)ccc1Cl
InChIInChI=1S/C12H17ClFNO/c1-12(2,16-3)7-11(15)9-6-8(14)4-5-10(9)13/h4-6,11H,7,15H2,1-3H3
InChIKeyAKLUMYBSZLBJRG-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.29
Rot. Bonds4

About 1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine

1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine (PubChem CID 103029521) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine
PubChem CID103029521
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine
SMILESCOC(C)(C)CC(N)c1cc(F)ccc1Cl
InChIInChI=1S/C12H17ClFNO/c1-12(2,16-3)7-11(15)9-6-8(14)4-5-10(9)13/h4-6,11H,7,15H2,1-3H3
InChIKeyAKLUMYBSZLBJRG-UHFFFAOYSA-N
XLogP3.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine (CID 103029521) is 1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine is COC(C)(C)CC(N)c1cc(F)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine?
The InChIKey is AKLUMYBSZLBJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-12(2,16-3)7-11(15)9-6-8(14)4-5-10(9)13/h4-6,11H,7,15H2,1-3H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine?
1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine has a molecular weight of 245.72 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-3-methoxy-3-methylbutan-1-amine is sourced from PubChem (CID 103029521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).