N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline

C16H16FNS — CID 60695888

IUPACN-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCc1cccc(F)c1
InChIInChI=1S/C16H16FNS/c1-2-10-19-16-9-4-3-8-15(16)18-12-13-6-5-7-14(17)11-13/h2-9,11,18H,1,10,12H2
InChIKeyZWTGVPMWGDMWPG-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.72
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline

N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline (PubChem CID 60695888) has the molecular formula C16H16FNS and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline
PubChem CID60695888
Molecular FormulaC16H16FNS
Molecular Weight273.38 g/mol
Exact Mass273.10
IUPAC NameN-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCc1cccc(F)c1
InChIInChI=1S/C16H16FNS/c1-2-10-19-16-9-4-3-8-15(16)18-12-13-6-5-7-14(17)11-13/h2-9,11,18H,1,10,12H2
InChIKeyZWTGVPMWGDMWPG-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63449356
2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63051218
N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63646242
2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409401
N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63448914
N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline
CID 60695610
2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 28970511
1-[2-[(3-fluorophenyl)methylamino]phenyl]ethanol
CID 54962584
N-(2-ethylbutyl)-2-prop-2-enylsulfanylaniline
CID 63448960
N-[(3,5-difluorophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 106528325
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
CID 28879731
1-fluoro-3-prop-2-enylsulfanylbenzene
CID 91656198

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline (CID 60695888) is N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline?
The InChIKey is ZWTGVPMWGDMWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNS/c1-2-10-19-16-9-4-3-8-15(16)18-12-13-6-5-7-14(17)11-13/h2-9,11,18H,1,10,12H2.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline?
N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline has a molecular weight of 273.38 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 60695888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).