4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol

C13H19ClFNO — CID 50972436

IUPAC4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol
SMILESCN(CCC(C)(C)O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H19ClFNO/c1-13(2,17)7-8-16(3)9-10-5-4-6-11(14)12(10)15/h4-6,17H,7-9H2,1-3H3
InChIKeyUNDZRPFXXJBJQJ-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.07
Rot. Bonds5

About 4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol

4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol (PubChem CID 50972436) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol
PubChem CID50972436
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol
SMILESCN(CCC(C)(C)O)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H19ClFNO/c1-13(2,17)7-8-16(3)9-10-5-4-6-11(14)12(10)15/h4-6,17H,7-9H2,1-3H3
InChIKeyUNDZRPFXXJBJQJ-UHFFFAOYSA-N
XLogP3.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-{2-[(2-Chloro-4-fluorobenzyl)(methyl)amino]ethyl}cyclopentanol
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(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
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3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol?
The IUPAC name of 4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol (CID 50972436) is 4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol?
The canonical SMILES for 4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol is CN(CCC(C)(C)O)Cc1cccc(Cl)c1F.
What is the InChIKey of 4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol?
The InChIKey is UNDZRPFXXJBJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-13(2,17)7-8-16(3)9-10-5-4-6-11(14)12(10)15/h4-6,17H,7-9H2,1-3H3.
What are the key properties of 4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol?
4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol has a molecular weight of 259.75 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-fluorophenyl)methyl-methylamino]-2-methylbutan-2-ol is sourced from PubChem (CID 50972436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).