N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine

C13H19ClFNS — CID 104923213

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFNS/c1-17-8-4-2-3-7-16-10-11-5-6-12(14)13(15)9-11/h5-6,9,16H,2-4,7-8,10H2,1H3
InChIKeyQYUVRBUYBMUJMW-UHFFFAOYSA-N
MW275.82 g/mol
LogP4.10
Rot. Bonds8

About N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine

N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine (PubChem CID 104923213) has the molecular formula C13H19ClFNS and a molecular weight of 275.82 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
PubChem CID104923213
Molecular FormulaC13H19ClFNS
Molecular Weight275.82 g/mol
Exact Mass275.09
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFNS/c1-17-8-4-2-3-7-16-10-11-5-6-12(14)13(15)9-11/h5-6,9,16H,2-4,7-8,10H2,1H3
InChIKeyQYUVRBUYBMUJMW-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.82
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63980598
N-[(5-chloro-2-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923290
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115762453
N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124984
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 115595668
5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
CID 114126756
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
[4-[(6-methylsulfanylhexylamino)methyl]phenyl]methanol
CID 114125587
3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 106306268
N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 114024463

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine (CID 104923213) is N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine is CSCCCCCNCc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine?
The InChIKey is QYUVRBUYBMUJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNS/c1-17-8-4-2-3-7-16-10-11-5-6-12(14)13(15)9-11/h5-6,9,16H,2-4,7-8,10H2,1H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine?
N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine has a molecular weight of 275.82 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine is sourced from PubChem (CID 104923213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).