3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol

C18H19F3N2OS — CID 167247141

IUPAC3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol
SMILESC=C(Nc1cc(F)c(F)c(F)c1)c1ccc(N)c(SCC(C)CO)c1
InChIInChI=1S/C18H19F3N2OS/c1-10(8-24)9-25-17-5-12(3-4-16(17)22)11(2)23-13-6-14(19)18(21)15(20)7-13/h3-7,10,23-24H,2,8-9,22H2,1H3
InChIKeyQXSLSQNQWZWIQE-UHFFFAOYSA-N
MW368.42 g/mol
LogP4.49
Rot. Bonds7

About 3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol

3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 167247141) has the molecular formula C18H19F3N2OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol
PubChem CID167247141
Molecular FormulaC18H19F3N2OS
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol
SMILESC=C(Nc1cc(F)c(F)c(F)c1)c1ccc(N)c(SCC(C)CO)c1
InChIInChI=1S/C18H19F3N2OS/c1-10(8-24)9-25-17-5-12(3-4-16(17)22)11(2)23-13-6-14(19)18(21)15(20)7-13/h3-7,10,23-24H,2,8-9,22H2,1H3
InChIKeyQXSLSQNQWZWIQE-UHFFFAOYSA-N
XLogP4.49
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide
CID 66103743
3-(4-amino-2-fluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 66103511
3-(4-amino-3-methylphenyl)sulfanyl-2-methylpropan-1-ol
CID 66103746
3-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzamide
CID 66105071
4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide
CID 82901263
3-(2,5-difluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 115870910
3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol
CID 66104063
3-[1-(3,4,5-trifluoroanilino)ethenyl]benzenethiol
CID 167247118
4-chloro-3-(1-hydroxy-2,6,7-trimethyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167247033
3-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide
CID 82989698
4-chloro-3-[2-(2-hydroxy-1-methylcyclopropyl)-3-[2-(1-hydroxypropan-2-ylamino)ethoxy]propyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366628
4-chloro-3-[2-(3-hydroxypropyl)-4-methyl-5-(methylamino)pentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 145366699

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol (CID 167247141) is 3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol is C=C(Nc1cc(F)c(F)c(F)c1)c1ccc(N)c(SCC(C)CO)c1.
What is the InChIKey of 3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is QXSLSQNQWZWIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2OS/c1-10(8-24)9-25-17-5-12(3-4-16(17)22)11(2)23-13-6-14(19)18(21)15(20)7-13/h3-7,10,23-24H,2,8-9,22H2,1H3.
What are the key properties of 3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol?
3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 368.42 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-[1-(3,4,5-trifluoroanilino)ethenyl]phenyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 167247141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).