N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine

C17H17BrFNS — CID 66349269

IUPACN-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
SMILESFc1ccc(Br)cc1CSc1cccc(CNC2CC2)c1
InChIInChI=1S/C17H17BrFNS/c18-14-4-7-17(19)13(9-14)11-21-16-3-1-2-12(8-16)10-20-15-5-6-15/h1-4,7-9,15,20H,5-6,10-11H2
InChIKeyUMRBHAWWMZSGTE-UHFFFAOYSA-N
MW366.30 g/mol
LogP5.13
Rot. Bonds6

About N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine

N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine (PubChem CID 66349269) has the molecular formula C17H17BrFNS and a molecular weight of 366.30 g/mol. Its IUPAC name is N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
PubChem CID66349269
Molecular FormulaC17H17BrFNS
Molecular Weight366.30 g/mol
Exact Mass365.02
IUPAC NameN-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
SMILESFc1ccc(Br)cc1CSc1cccc(CNC2CC2)c1
InChIInChI=1S/C17H17BrFNS/c18-14-4-7-17(19)13(9-14)11-21-16-3-1-2-12(8-16)10-20-15-5-6-15/h1-4,7-9,15,20H,5-6,10-11H2
InChIKeyUMRBHAWWMZSGTE-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.30
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347525
N-[[3-[(4-methylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347718
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347709
N-[[3-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66348106
N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66347132
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile
CID 66348489
N-[(5-bromo-2-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65079881
N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine
CID 54981395
5-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentan-1-ol
CID 66347513
N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091603
N-[[3-(3-bromo-2-fluorophenyl)phenyl]methyl]cyclopropanamine
CID 106646457
N-[[3-(2-ethylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66349069

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine (CID 66349269) is N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine is Fc1ccc(Br)cc1CSc1cccc(CNC2CC2)c1.
What is the InChIKey of N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine?
The InChIKey is UMRBHAWWMZSGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNS/c18-14-4-7-17(19)13(9-14)11-21-16-3-1-2-12(8-16)10-20-15-5-6-15/h1-4,7-9,15,20H,5-6,10-11H2.
What are the key properties of N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine?
N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine has a molecular weight of 366.30 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 66349269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).