N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine

C13H18BrF2NS — CID 106263898

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H18BrF2NS/c1-18-8-4-2-3-7-17-9-10-12(15)6-5-11(14)13(10)16/h5-6,17H,2-4,7-9H2,1H3
InChIKeyMEHWVCJABFIWFD-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.35
Rot. Bonds8

About N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine

N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine (PubChem CID 106263898) has the molecular formula C13H18BrF2NS and a molecular weight of 338.26 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
PubChem CID106263898
Molecular FormulaC13H18BrF2NS
Molecular Weight338.26 g/mol
Exact Mass337.03
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H18BrF2NS/c1-18-8-4-2-3-7-17-9-10-12(15)6-5-11(14)13(10)16/h5-6,17H,2-4,7-9H2,1H3
InChIKeyMEHWVCJABFIWFD-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-1-amine
CID 106263475
N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
CID 106263073
N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923249
N-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 106263911
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 106263759
N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124984
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine
CID 106263872
4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol
CID 106263499
N-[(5-chloro-2-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923290
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-cyclopentylpropan-1-amine
CID 106263912
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 114165705
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine (CID 106263898) is N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine is CSCCCCCNCc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine?
The InChIKey is MEHWVCJABFIWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NS/c1-18-8-4-2-3-7-17-9-10-12(15)6-5-11(14)13(10)16/h5-6,17H,2-4,7-9H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine has a molecular weight of 338.26 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine is sourced from PubChem (CID 106263898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).