1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine

C14H21ClFNO2S — CID 63192372

IUPAC1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1ccc(F)cc1Cl
InChIInChI=1S/C14H21ClFNO2S/c1-3-8-17-14(5-4-9-20(2,18)19)12-7-6-11(16)10-13(12)15/h6-7,10,14,17H,3-5,8-9H2,1-2H3
InChIKeyVEFISIWBEOIEPI-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.34
Rot. Bonds8

About 1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine

1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine (PubChem CID 63192372) has the molecular formula C14H21ClFNO2S and a molecular weight of 321.85 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
PubChem CID63192372
Molecular FormulaC14H21ClFNO2S
Molecular Weight321.85 g/mol
Exact Mass321.10
IUPAC Name1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1ccc(F)cc1Cl
InChIInChI=1S/C14H21ClFNO2S/c1-3-8-17-14(5-4-9-20(2,18)19)12-7-6-11(16)10-13(12)15/h6-7,10,14,17H,3-5,8-9H2,1-2H3
InChIKeyVEFISIWBEOIEPI-UHFFFAOYSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192278
1-(2-chloro-4-fluorophenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 55152422
1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 107539486
1-(2-chloro-4-fluorophenyl)-3-phenyl-N-propylpropan-1-amine
CID 63420157
1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 103214795
1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820969
1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820918
1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820254
1-(2-chloro-5-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 105394999
1-(2-chloro-4-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 62944368
N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63420114
N-[1-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 79823595

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine (CID 63192372) is 1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(C)(=O)=O)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The InChIKey is VEFISIWBEOIEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO2S/c1-3-8-17-14(5-4-9-20(2,18)19)12-7-6-11(16)10-13(12)15/h6-7,10,14,17H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine has a molecular weight of 321.85 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 63192372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).