1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol

C12H17ClFNO — CID 103041942

IUPAC1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol
SMILESCNCCC(C)(O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-12(16,5-6-15-2)8-9-3-4-11(14)10(13)7-9/h3-4,7,15-16H,5-6,8H2,1-2H3
InChIKeyVFSAUCJVZUPZBG-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.38
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol

1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol (PubChem CID 103041942) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol
PubChem CID103041942
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol
SMILESCNCCC(C)(O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-12(16,5-6-15-2)8-9-3-4-11(14)10(13)7-9/h3-4,7,15-16H,5-6,8H2,1-2H3
InChIKeyVFSAUCJVZUPZBG-UHFFFAOYSA-N
XLogP2.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol (CID 103041942) is 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol is CNCCC(C)(O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol?
The InChIKey is VFSAUCJVZUPZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-12(16,5-6-15-2)8-9-3-4-11(14)10(13)7-9/h3-4,7,15-16H,5-6,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol?
1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol has a molecular weight of 245.72 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol is sourced from PubChem (CID 103041942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).