1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine

C14H21BrFNS — CID 105172057

IUPAC1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine
SMILESCCCNC(CCSC)Cc1cccc(F)c1Br
InChIInChI=1S/C14H21BrFNS/c1-3-8-17-12(7-9-18-2)10-11-5-4-6-13(16)14(11)15/h4-6,12,17H,3,7-10H2,1-2H3
InChIKeyOQQZAONISCARCJ-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.25
Rot. Bonds8

About 1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine

1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine (PubChem CID 105172057) has the molecular formula C14H21BrFNS and a molecular weight of 334.30 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine
PubChem CID105172057
Molecular FormulaC14H21BrFNS
Molecular Weight334.30 g/mol
Exact Mass333.06
IUPAC Name1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine
SMILESCCCNC(CCSC)Cc1cccc(F)c1Br
InChIInChI=1S/C14H21BrFNS/c1-3-8-17-12(7-9-18-2)10-11-5-4-6-13(16)14(11)15/h4-6,12,17H,3,7-10H2,1-2H3
InChIKeyOQQZAONISCARCJ-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-3-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
CID 105172109
1-(2-bromo-3-fluorophenyl)-3-propan-2-yloxy-N-propylpropan-2-amine
CID 105172212
1-(2-bromo-3-fluorophenyl)-N,3-dipropylhexan-2-amine
CID 105020425
1-(5-bromothiophen-2-yl)-4-methylsulfanyl-N-propylbutan-2-amine
CID 105134525
N-[2-(2-bromo-3-fluorophenyl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 105020455
1-(2-bromophenyl)-3-(2-fluorophenyl)-N-propylpropan-2-amine
CID 63417230
1-(2-bromo-3-fluorophenyl)-3-methoxy-N-propylpentan-2-amine
CID 116715973
1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine
CID 105137196
N-[2-(2-bromo-3-fluorophenyl)-1-(2-bromofuran-3-yl)ethyl]propan-1-amine
CID 106858311
1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-en-2-amine
CID 116660745
N-[2-(2-bromo-3-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)ethyl]propan-1-amine
CID 105020320
N-[2-(2-bromo-3-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
CID 107968822

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine (CID 105172057) is 1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine is CCCNC(CCSC)Cc1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine?
The InChIKey is OQQZAONISCARCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNS/c1-3-8-17-12(7-9-18-2)10-11-5-4-6-13(16)14(11)15/h4-6,12,17H,3,7-10H2,1-2H3.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine?
1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine has a molecular weight of 334.30 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine is sourced from PubChem (CID 105172057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).