2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline

C16H14F3NS — CID 63051218

IUPAC2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
SMILESC=CCSc1ccccc1NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H14F3NS/c1-2-7-21-15-6-4-3-5-14(15)20-10-11-8-12(17)16(19)13(18)9-11/h2-6,8-9,20H,1,7,10H2
InChIKeyDLPFOULQISYDPK-UHFFFAOYSA-N
MW309.36 g/mol
LogP4.99
Rot. Bonds6

About 2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline

2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline (PubChem CID 63051218) has the molecular formula C16H14F3NS and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
PubChem CID63051218
Molecular FormulaC16H14F3NS
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
SMILESC=CCSc1ccccc1NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H14F3NS/c1-2-7-21-15-6-4-3-5-14(15)20-10-11-8-12(17)16(19)13(18)9-11/h2-6,8-9,20H,1,7,10H2
InChIKeyDLPFOULQISYDPK-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63646242
N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 60695888
2-ethylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050545
N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63449356
2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409401
N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline
CID 60695610
N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63448914
4-[[2-(difluoromethylsulfanyl)anilino]methyl]-2,6-difluorophenol
CID 79881285
N-(2-ethylbutyl)-2-prop-2-enylsulfanylaniline
CID 63448960
2-ethyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63052031
N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline
CID 60927970
N-(2-prop-2-enylsulfanylphenyl)formamide
CID 64992563

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The IUPAC name of 2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline (CID 63051218) is 2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline.
What is the SMILES notation for 2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The canonical SMILES for 2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline is C=CCSc1ccccc1NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline?
The InChIKey is DLPFOULQISYDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NS/c1-2-7-21-15-6-4-3-5-14(15)20-10-11-8-12(17)16(19)13(18)9-11/h2-6,8-9,20H,1,7,10H2.
What are the key properties of 2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline?
2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline has a molecular weight of 309.36 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline is sourced from PubChem (CID 63051218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).