1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine

C11H15ClFNO2S — CID 112655118

IUPAC1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C11H15ClFNO2S/c1-2-9(14)7-17(15,16)6-8-4-3-5-10(13)11(8)12/h3-5,9H,2,6-7,14H2,1H3
InChIKeyXBVUWEKKZZZTCR-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.13
Rot. Bonds5

About 1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine

1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine (PubChem CID 112655118) has the molecular formula C11H15ClFNO2S and a molecular weight of 279.76 g/mol. Its IUPAC name is 1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine
PubChem CID112655118
Molecular FormulaC11H15ClFNO2S
Molecular Weight279.76 g/mol
Exact Mass279.05
IUPAC Name1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C11H15ClFNO2S/c1-2-9(14)7-17(15,16)6-8-4-3-5-10(13)11(8)12/h3-5,9H,2,6-7,14H2,1H3
InChIKeyXBVUWEKKZZZTCR-UHFFFAOYSA-N
XLogP2.13
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2-chloro-3-fluorophenyl)methylsulfonyl]-2-methylpropanoate
CID 112652314
1-(2-chloro-3-fluorophenyl)octan-2-amine
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1-(2-chloro-3-fluorophenyl)nonan-2-amine
CID 105032502
3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile
CID 81195973
1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine
CID 81194770
1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81195283
4-[(2,3-dichlorophenyl)methylsulfonyl]butan-2-amine
CID 107311147
4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 115984741
3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112653213
N-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112651923
1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol
CID 115831192
3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
CID 116575236

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine?
The IUPAC name of 1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine (CID 112655118) is 1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for 1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine?
The canonical SMILES for 1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine is CCC(N)CS(=O)(=O)Cc1cccc(F)c1Cl.
What is the InChIKey of 1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine?
The InChIKey is XBVUWEKKZZZTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2S/c1-2-9(14)7-17(15,16)6-8-4-3-5-10(13)11(8)12/h3-5,9H,2,6-7,14H2,1H3.
What are the key properties of 1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine?
1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine has a molecular weight of 279.76 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 112655118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).