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

C17H19ClFNS — CID 102861663

IUPACN-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCc2cccc(Cl)c2F)c1
InChIInChI=1S/C17H19ClFNS/c1-12(2)20-10-13-5-3-7-15(9-13)21-11-14-6-4-8-16(18)17(14)19/h3-9,12,20H,10-11H2,1-2H3
InChIKeyHZRUDBQXEFMHBM-UHFFFAOYSA-N
MW323.86 g/mol
LogP5.27
Rot. Bonds6

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

N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 102861663) has the molecular formula C17H19ClFNS and a molecular weight of 323.86 g/mol. Its IUPAC name is N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
PubChem CID102861663
Molecular FormulaC17H19ClFNS
Molecular Weight323.86 g/mol
Exact Mass323.09
IUPAC NameN-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCc2cccc(Cl)c2F)c1
InChIInChI=1S/C17H19ClFNS/c1-12(2)20-10-13-5-3-7-15(9-13)21-11-14-6-4-8-16(18)17(14)19/h3-9,12,20H,10-11H2,1-2H3
InChIKeyHZRUDBQXEFMHBM-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.86
LogP ≤ 55.27
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
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenol
CID 102846473
N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66348477
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile
CID 66349047
1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 66347490
N-[[3-(2-cyclopropylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347703
N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347696
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349257
N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 114859726

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine (CID 102861663) is N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine is CC(C)NCc1cccc(SCc2cccc(Cl)c2F)c1.
What is the InChIKey of N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is HZRUDBQXEFMHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNS/c1-12(2)20-10-13-5-3-7-15(9-13)21-11-14-6-4-8-16(18)17(14)19/h3-9,12,20H,10-11H2,1-2H3.
What are the key properties of N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 323.86 g/mol, XLogP of 5.27, 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]propan-2-amine is sourced from PubChem (CID 102861663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).