9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol

C17H28FNS — CID 105344035

IUPAC9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol
SMILESCN(CCCCCCCCCS)Cc1cccc(F)c1
InChIInChI=1S/C17H28FNS/c1-19(15-16-10-9-11-17(18)14-16)12-7-5-3-2-4-6-8-13-20/h9-11,14,20H,2-8,12-13,15H2,1H3
InChIKeyNAHGVBASPHYCOP-UHFFFAOYSA-N
MW297.48 g/mol
LogP4.92
Rot. Bonds11

About 9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol

9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol (PubChem CID 105344035) has the molecular formula C17H28FNS and a molecular weight of 297.48 g/mol. Its IUPAC name is 9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol.

Molecular Properties

Compound Name9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol
PubChem CID105344035
Molecular FormulaC17H28FNS
Molecular Weight297.48 g/mol
Exact Mass297.19
IUPAC Name9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol
SMILESCN(CCCCCCCCCS)Cc1cccc(F)c1
InChIInChI=1S/C17H28FNS/c1-19(15-16-10-9-11-17(18)14-16)12-7-5-3-2-4-6-8-13-20/h9-11,14,20H,2-8,12-13,15H2,1H3
InChIKeyNAHGVBASPHYCOP-UHFFFAOYSA-N
XLogP4.92
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9-[benzyl(methyl)amino]nonane-1-thiol
CID 105344021
2-chloro-N-[(3-fluorophenyl)methyl]-N-methylethanamine
CID 61286506
N'-[(3-fluorophenyl)methyl]-N',2,2-trimethylhexane-1,6-diamine
CID 106707877
5-[(3-fluorophenyl)methyl-methylamino]-N'-hydroxypentanimidamide
CID 54966073
9-[methyl(pyridin-4-ylmethyl)amino]nonane-1-thiol
CID 105344064
6-[(3-fluorophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106710715
4-[2-(3-fluorophenyl)ethyl-methylamino]butan-1-ol
CID 115217920
2,2,2-trifluoro-N-[(3-fluorophenyl)methyl]-N-methylethanamine
CID 115257984
9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol
CID 105344151
6-chloro-N-[(3-chlorophenyl)methyl]-N-methylhexan-1-amine
CID 55192519
3-[2-(3-fluorophenyl)ethyl-methylamino]propan-1-ol
CID 115217213
N'-methyl-N'-[(3-methylphenyl)methyl]hexane-1,6-diamine
CID 61411443

Frequently Asked Questions

What is the IUPAC name of 9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol?
The IUPAC name of 9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol (CID 105344035) is 9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol.
What is the SMILES notation for 9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol?
The canonical SMILES for 9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol is CN(CCCCCCCCCS)Cc1cccc(F)c1.
What is the InChIKey of 9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol?
The InChIKey is NAHGVBASPHYCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNS/c1-19(15-16-10-9-11-17(18)14-16)12-7-5-3-2-4-6-8-13-20/h9-11,14,20H,2-8,12-13,15H2,1H3.
What are the key properties of 9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol?
9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol has a molecular weight of 297.48 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-fluorophenyl)methyl-methylamino]nonane-1-thiol is sourced from PubChem (CID 105344035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).