N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine

C16H17ClFNS — CID 102861659

IUPACN-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCc2cccc(Cl)c2F)c1
InChIInChI=1S/C16H17ClFNS/c1-2-19-10-12-5-3-7-14(9-12)20-11-13-6-4-8-15(17)16(13)18/h3-9,19H,2,10-11H2,1H3
InChIKeyWDOGQVQZJSHDQV-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.88
Rot. Bonds6

About N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine

N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine (PubChem CID 102861659) has the molecular formula C16H17ClFNS and a molecular weight of 309.84 g/mol. Its IUPAC name is N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
PubChem CID102861659
Molecular FormulaC16H17ClFNS
Molecular Weight309.84 g/mol
Exact Mass309.08
IUPAC NameN-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCc2cccc(Cl)c2F)c1
InChIInChI=1S/C16H17ClFNS/c1-2-19-10-12-5-3-7-14(9-12)20-11-13-6-4-8-15(17)16(13)18/h3-9,19H,2,10-11H2,1H3
InChIKeyWDOGQVQZJSHDQV-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 102861663
N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66349206
3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenol
CID 102846473
N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66347846
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348810
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348431
2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
CID 66347852
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64633313
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349028
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
CID 66347067

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine (CID 102861659) is N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine is CCNCc1cccc(SCc2cccc(Cl)c2F)c1.
What is the InChIKey of N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The InChIKey is WDOGQVQZJSHDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNS/c1-2-19-10-12-5-3-7-14(9-12)20-11-13-6-4-8-15(17)16(13)18/h3-9,19H,2,10-11H2,1H3.
What are the key properties of N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine?
N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine has a molecular weight of 309.84 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102861659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).