[4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine

C16H18FNO2S — CID 81333382

IUPAC[4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine
SMILESNCc1ccc(OCCCS(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H18FNO2S/c17-14-3-1-4-16(11-14)21(19)10-2-9-20-15-7-5-13(12-18)6-8-15/h1,3-8,11H,2,9-10,12,18H2
InChIKeyXJEUIKCIOUSBED-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.86
Rot. Bonds7

About [4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine

[4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine (PubChem CID 81333382) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is [4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine
PubChem CID81333382
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name[4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine
SMILESNCc1ccc(OCCCS(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H18FNO2S/c17-14-3-1-4-16(11-14)21(19)10-2-9-20-15-7-5-13(12-18)6-8-15/h1,3-8,11H,2,9-10,12,18H2
InChIKeyXJEUIKCIOUSBED-UHFFFAOYSA-N
XLogP2.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(2,4-difluorophenyl)sulfinylethoxy]phenyl]methanamine
CID 81328224
[4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine
CID 81332770
[4-[2-(3-fluorophenoxy)ethoxy]phenyl]methanamine
CID 43254110
1-fluoro-3-[(R)-3-propan-2-yloxypropylsulfinyl]benzene
CID 99859236
2-fluoro-4-(3-phenoxypropylsulfinyl)aniline
CID 81191334
4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline
CID 61287414
[3-[3-(4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43254100
3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile
CID 64691482
1-fluoro-3-[2-(2-methylpropoxy)ethylsulfinyl]benzene
CID 106458393
[4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43531037
4-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61289269
[4-[3-(3-fluoro-4-methylphenoxy)propoxy]phenyl]methanamine
CID 107168782

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine?
The IUPAC name of [4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine (CID 81333382) is [4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine.
What is the SMILES notation for [4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine?
The canonical SMILES for [4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine is NCc1ccc(OCCCS(=O)c2cccc(F)c2)cc1.
What is the InChIKey of [4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine?
The InChIKey is XJEUIKCIOUSBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c17-14-3-1-4-16(11-14)21(19)10-2-9-20-15-7-5-13(12-18)6-8-15/h1,3-8,11H,2,9-10,12,18H2.
What are the key properties of [4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine?
[4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine has a molecular weight of 307.39 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine is sourced from PubChem (CID 81333382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).