N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine

C16H17ClFNS — CID 66349206

IUPACN-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCc2c(F)cccc2Cl)c1
InChIInChI=1S/C16H17ClFNS/c1-2-19-10-12-5-3-6-13(9-12)20-11-14-15(17)7-4-8-16(14)18/h3-9,19H,2,10-11H2,1H3
InChIKeyHDULWXOUYQVNAP-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.88
Rot. Bonds6

About N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine

N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine (PubChem CID 66349206) has the molecular formula C16H17ClFNS and a molecular weight of 309.84 g/mol. Its IUPAC name is N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
PubChem CID66349206
Molecular FormulaC16H17ClFNS
Molecular Weight309.84 g/mol
Exact Mass309.08
IUPAC NameN-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCc2c(F)cccc2Cl)c1
InChIInChI=1S/C16H17ClFNS/c1-2-19-10-12-5-3-6-13(9-12)20-11-14-15(17)7-4-8-16(14)18/h3-9,19H,2,10-11H2,1H3
InChIKeyHDULWXOUYQVNAP-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]ethanamine
CID 102861659
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79133653
N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348431
1,2-dichloro-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzene
CID 2804332
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66356398
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348810
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66347846
2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
CID 66347852
[4-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methanol
CID 113371991
[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114934314
N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66347855

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine (CID 66349206) is N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine is CCNCc1cccc(SCc2c(F)cccc2Cl)c1.
What is the InChIKey of N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The InChIKey is HDULWXOUYQVNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNS/c1-2-19-10-12-5-3-6-13(9-12)20-11-14-15(17)7-4-8-16(14)18/h3-9,19H,2,10-11H2,1H3.
What are the key properties of N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine?
N-[[3-[(2-chloro-6-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-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 66349206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).