N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine

C17H19BrFNS — CID 66348477

IUPACN-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C17H19BrFNS/c1-12(2)20-10-13-4-3-5-15(8-13)21-11-14-6-7-17(19)16(18)9-14/h3-9,12,20H,10-11H2,1-2H3
InChIKeyOXECJVUJZBLHKP-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.38
Rot. Bonds6

About N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine

N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 66348477) has the molecular formula C17H19BrFNS and a molecular weight of 368.32 g/mol. Its IUPAC name is N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
PubChem CID66348477
Molecular FormulaC17H19BrFNS
Molecular Weight368.32 g/mol
Exact Mass367.04
IUPAC NameN-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C17H19BrFNS/c1-12(2)20-10-13-4-3-5-15(8-13)21-11-14-6-7-17(19)16(18)9-14/h3-9,12,20H,10-11H2,1-2H3
InChIKeyOXECJVUJZBLHKP-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene
CID 63458750
N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349053
N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349645
N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 102861663
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66353241
2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193761
1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 66347490
[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384694
N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82926206

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine (CID 66348477) is N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine is CC(C)NCc1cccc(SCc2ccc(F)c(Br)c2)c1.
What is the InChIKey of N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is OXECJVUJZBLHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNS/c1-12(2)20-10-13-4-3-5-15(8-13)21-11-14-6-7-17(19)16(18)9-14/h3-9,12,20H,10-11H2,1-2H3.
What are the key properties of N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 368.32 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66348477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).