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

C12H17ClFNO — CID 115665893

IUPAC4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
SMILESCC(O)CCN(C)Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO/c1-9(16)5-6-15(2)8-10-3-4-11(14)7-12(10)13/h3-4,7,9,16H,5-6,8H2,1-2H3
InChIKeyJYJZDFYNQFDGCN-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.68
Rot. Bonds5

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

4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol (PubChem CID 115665893) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
PubChem CID115665893
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
SMILESCC(O)CCN(C)Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO/c1-9(16)5-6-15(2)8-10-3-4-11(14)7-12(10)13/h3-4,7,9,16H,5-6,8H2,1-2H3
InChIKeyJYJZDFYNQFDGCN-UHFFFAOYSA-N
XLogP2.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 55002463
1-[(2-chloro-5-fluorophenyl)methyl-methylamino]propan-2-ol
CID 102609429
3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 102620239
5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine
CID 107204812
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956
4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 64913736
1-[2-[(2-chloro-4-fluorophenyl)methyl-methylamino]ethyl]cyclopentan-1-ol
CID 77090783
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76928893
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 27243408
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile
CID 55207540
2-(2-chloro-4-fluorophenyl)-N,N-dimethylacetamide
CID 126789693
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol (CID 115665893) is 4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol is CC(O)CCN(C)Cc1ccc(F)cc1Cl.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol?
The InChIKey is JYJZDFYNQFDGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-9(16)5-6-15(2)8-10-3-4-11(14)7-12(10)13/h3-4,7,9,16H,5-6,8H2,1-2H3.
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol?
4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol has a molecular weight of 245.72 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol is sourced from PubChem (CID 115665893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).