N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine

C13H17BrFNS — CID 103773733

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCCC1NCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNS/c1-17-13-4-2-3-12(13)16-8-9-5-6-10(14)11(15)7-9/h5-7,12-13,16H,2-4,8H2,1H3
InChIKeyJQIITFABYAORKW-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.96
Rot. Bonds4

About N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine

N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine (PubChem CID 103773733) has the molecular formula C13H17BrFNS and a molecular weight of 318.25 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine
PubChem CID103773733
Molecular FormulaC13H17BrFNS
Molecular Weight318.25 g/mol
Exact Mass317.02
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCCC1NCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNS/c1-17-13-4-2-3-12(13)16-8-9-5-6-10(14)11(15)7-9/h5-7,12-13,16H,2-4,8H2,1H3
InChIKeyJQIITFABYAORKW-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-2-ethylsulfanylcyclopentan-1-amine
CID 114121487
N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylcyclopentan-1-amine
CID 103701214
2-methylsulfanyl-N-[(4-methylsulfanylphenyl)methyl]cyclopentan-1-amine
CID 113243458
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylsulfanylcyclohexan-1-amine
CID 106263890
N-[(3,4-difluorophenyl)methyl]-2-ethylsulfanylcyclopentan-1-amine
CID 114121381
2-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentan-1-amine
CID 103701066
N-[(4-bromo-3-fluorophenyl)methyl]-3-ethyl-2-methylcyclopentan-1-amine
CID 81437054
N-(isoquinolin-6-ylmethyl)-2-methylsulfanylcyclopentan-1-amine
CID 107166477
N-[(2,6-difluorophenyl)methyl]-2-methylsulfanylcyclohexan-1-amine
CID 113262761
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine
CID 103793218
2-bromo-4-[[(2-ethylsulfanylcyclopentyl)amino]methyl]phenol
CID 114121370
N-[(4-bromo-3-fluorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 81436842

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine (CID 103773733) is N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine is CSC1CCCC1NCc1ccc(Br)c(F)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine?
The InChIKey is JQIITFABYAORKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNS/c1-17-13-4-2-3-12(13)16-8-9-5-6-10(14)11(15)7-9/h5-7,12-13,16H,2-4,8H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine?
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine has a molecular weight of 318.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfanylcyclopentan-1-amine is sourced from PubChem (CID 103773733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).