N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine

C17H19BrFNS — CID 63533344

IUPACN-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Sc2ccccc2F)c(Br)c1
InChIInChI=1S/C17H19BrFNS/c1-3-10-20-12(2)13-8-9-16(14(18)11-13)21-17-7-5-4-6-15(17)19/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyBYGIFHRHPHTBFU-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.80
Rot. Bonds6

About N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine

N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine (PubChem CID 63533344) has the molecular formula C17H19BrFNS and a molecular weight of 368.32 g/mol. Its IUPAC name is N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine
PubChem CID63533344
Molecular FormulaC17H19BrFNS
Molecular Weight368.32 g/mol
Exact Mass367.04
IUPAC NameN-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Sc2ccccc2F)c(Br)c1
InChIInChI=1S/C17H19BrFNS/c1-3-10-20-12(2)13-8-9-16(14(18)11-13)21-17-7-5-4-6-15(17)19/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyBYGIFHRHPHTBFU-UHFFFAOYSA-N
XLogP5.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63532313
N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine
CID 63533655
N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795
N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine
CID 63532594
N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 63531992
N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 107750893
N-[1-[3-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 62910715
2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 113373840
N-[1-(4-ethylsulfanyl-3-fluorophenyl)ethyl]propan-1-amine
CID 43286080
N-[1-[3-fluoro-4-(2-methylfuran-3-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 107780678
N-[1-(3-fluoro-4-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 60884515
N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine (CID 63533344) is N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Sc2ccccc2F)c(Br)c1.
What is the InChIKey of N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine?
The InChIKey is BYGIFHRHPHTBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNS/c1-3-10-20-12(2)13-8-9-16(14(18)11-13)21-17-7-5-4-6-15(17)19/h4-9,11-12,20H,3,10H2,1-2H3.
What are the key properties of N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine?
N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine has a molecular weight of 368.32 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine is sourced from PubChem (CID 63533344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).