N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine

C14H21ClFNS — CID 114124984

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine
SMILESCSCCCCCCNCc1c(F)cccc1Cl
InChIInChI=1S/C14H21ClFNS/c1-18-10-5-3-2-4-9-17-11-12-13(15)7-6-8-14(12)16/h6-8,17H,2-5,9-11H2,1H3
InChIKeyGSDZTTTXLQHVEN-UHFFFAOYSA-N
MW289.85 g/mol
LogP4.49
Rot. Bonds9

About N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine

N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine (PubChem CID 114124984) has the molecular formula C14H21ClFNS and a molecular weight of 289.85 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine
PubChem CID114124984
Molecular FormulaC14H21ClFNS
Molecular Weight289.85 g/mol
Exact Mass289.11
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine
SMILESCSCCCCCCNCc1c(F)cccc1Cl
InChIInChI=1S/C14H21ClFNS/c1-18-10-5-3-2-4-9-17-11-12-13(15)7-6-8-14(12)16/h6-8,17H,2-5,9-11H2,1H3
InChIKeyGSDZTTTXLQHVEN-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.85
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923249
N'-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215446
N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923213
N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 106263898
N-[(5-chloro-2-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923290
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 112652069
N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylbutan-1-amine
CID 82364520
N-[3-[(2-chloro-6-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 103611732
N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 63981738
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115762453
2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol
CID 103992408
2-[(2-chloro-6-fluorophenyl)methylamino]ethyl acetate
CID 82533014

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine (CID 114124984) is N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine is CSCCCCCCNCc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine?
The InChIKey is GSDZTTTXLQHVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNS/c1-18-10-5-3-2-4-9-17-11-12-13(15)7-6-8-14(12)16/h6-8,17H,2-5,9-11H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine has a molecular weight of 289.85 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine is sourced from PubChem (CID 114124984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).