N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine

C17H19F2NS — CID 82926206

IUPACN-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H19F2NS/c1-2-8-20-11-13-4-3-5-15(9-13)21-12-14-6-7-16(18)17(19)10-14/h3-7,9-10,20H,2,8,11-12H2,1H3
InChIKeyAFGSAOMXHTXHKB-UHFFFAOYSA-N
MW307.41 g/mol
LogP4.76
Rot. Bonds7

About N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine

N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 82926206) has the molecular formula C17H19F2NS and a molecular weight of 307.41 g/mol. Its IUPAC name is N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
PubChem CID82926206
Molecular FormulaC17H19F2NS
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC NameN-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H19F2NS/c1-2-8-20-11-13-4-3-5-15(9-13)21-12-14-6-7-16(18)17(19)10-14/h3-7,9-10,20H,2,8,11-12H2,1H3
InChIKeyAFGSAOMXHTXHKB-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349415
N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348431
1,2-difluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657909
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349028
N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518617
N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine
CID 63805583
N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 112644518
N-[[3-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348256
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 66346761
N-[(3-but-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 66349225

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine (CID 82926206) is N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1cccc(SCc2ccc(F)c(F)c2)c1.
What is the InChIKey of N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is AFGSAOMXHTXHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NS/c1-2-8-20-11-13-4-3-5-15(9-13)21-12-14-6-7-16(18)17(19)10-14/h3-7,9-10,20H,2,8,11-12H2,1H3.
What are the key properties of N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 307.41 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 82926206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).