N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine

C17H19BrFNS — CID 66160810

IUPACN-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1cccc(Br)c1)c1ccc(F)cc1
InChIInChI=1S/C17H19BrFNS/c1-2-10-20-17(13-6-8-15(19)9-7-13)12-21-16-5-3-4-14(18)11-16/h3-9,11,17,20H,2,10,12H2,1H3
InChIKeySPUDCWLSVHNDFT-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.42
Rot. Bonds7

About N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine

N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine (PubChem CID 66160810) has the molecular formula C17H19BrFNS and a molecular weight of 368.32 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine
PubChem CID66160810
Molecular FormulaC17H19BrFNS
Molecular Weight368.32 g/mol
Exact Mass367.04
IUPAC NameN-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(CSc1cccc(Br)c1)c1ccc(F)cc1
InChIInChI=1S/C17H19BrFNS/c1-2-10-20-17(13-6-8-15(19)9-7-13)12-21-16-5-3-4-14(18)11-16/h3-9,11,17,20H,2,10,12H2,1H3
InChIKeySPUDCWLSVHNDFT-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)sulfanyl-N-ethyl-1-(4-fluorophenyl)ethanamine
CID 66158848
N-[1-(4-fluorophenyl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine
CID 66051528
N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 66161600
N-[1-(3-bromophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 60818147
N-[2-tert-butylsulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 65132971
2-(3-bromophenyl)sulfanyl-1-(2,5-difluorophenyl)-N-methylethanamine
CID 66159611
2-(3-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)-N-methylethanamine
CID 66159033
methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate
CID 55120204
1-(3-bromophenyl)sulfanyl-4-methyl-N-propylpent-4-en-2-amine
CID 79184974
[2-(3-bromophenyl)sulfanyl-1-(2-chloro-5-fluorophenyl)ethyl]hydrazine
CID 105397876
2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylethanamine
CID 64632010
1-(4-fluorophenyl)-N-propylpropan-1-amine
CID 43185194

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine (CID 66160810) is N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine is CCCNC(CSc1cccc(Br)c1)c1ccc(F)cc1.
What is the InChIKey of N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine?
The InChIKey is SPUDCWLSVHNDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNS/c1-2-10-20-17(13-6-8-15(19)9-7-13)12-21-16-5-3-4-14(18)11-16/h3-9,11,17,20H,2,10,12H2,1H3.
What are the key properties of N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine?
N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine has a molecular weight of 368.32 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 66160810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).