1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine

C14H20BrF2NO2S — CID 107539486

IUPAC1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C14H20BrF2NO2S/c1-3-8-18-12(5-4-9-21(2,19)20)10-6-7-11(16)14(17)13(10)15/h6-7,12,18H,3-5,8-9H2,1-2H3
InChIKeyCRBLAYYLRNJMSB-UHFFFAOYSA-N
MW384.29 g/mol
LogP3.59
Rot. Bonds8

About 1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine

1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine (PubChem CID 107539486) has the molecular formula C14H20BrF2NO2S and a molecular weight of 384.29 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
PubChem CID107539486
Molecular FormulaC14H20BrF2NO2S
Molecular Weight384.29 g/mol
Exact Mass383.04
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C14H20BrF2NO2S/c1-3-8-18-12(5-4-9-21(2,19)20)10-6-7-11(16)14(17)13(10)15/h6-7,12,18H,3-5,8-9H2,1-2H3
InChIKeyCRBLAYYLRNJMSB-UHFFFAOYSA-N
XLogP3.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine
CID 107539429
1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192372
1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 114887337
1-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192278
N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 79411869
1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820254
N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 115848221
1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 107539337
1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820969
1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 55093898
1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820918
1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 107897004

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine (CID 107539486) is 1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(C)(=O)=O)c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The InChIKey is CRBLAYYLRNJMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2NO2S/c1-3-8-18-12(5-4-9-21(2,19)20)10-6-7-11(16)14(17)13(10)15/h6-7,12,18H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine has a molecular weight of 384.29 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 107539486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).