2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene

C18H18F3NO2S — CID 142916317

IUPAC2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene
SMILESC=CC.Nc1cc(C(F)(F)F)ccc1Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H12F3NO2S.C3H6/c16-15(17,18)10-3-6-13(12(19)8-10)22-11-4-1-9(2-5-11)7-14(20)21;1-3-2/h1-6,8H,7,19H2,(H,20,21);3H,1H2,2H3
InChIKeyQMXGQXCRYUPRCP-UHFFFAOYSA-N
MW369.41 g/mol
LogP5.26
Rot. Bonds4

About 2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene

2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene (PubChem CID 142916317) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene.

Molecular Properties

Compound Name2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene
PubChem CID142916317
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene
SMILESC=CC.Nc1cc(C(F)(F)F)ccc1Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H12F3NO2S.C3H6/c16-15(17,18)10-3-6-13(12(19)8-10)22-11-4-1-9(2-5-11)7-14(20)21;1-3-2/h1-6,8H,7,19H2,(H,20,21);3H,1H2,2H3
InChIKeyQMXGQXCRYUPRCP-UHFFFAOYSA-N
XLogP5.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.41
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

{2-[(4-Aminophenyl)sulfanyl]phenyl}acetic acid
CID 827122
2-{[2-Amino-4-(trifluoromethyl)phenyl]sulfanyl}benzoic acid
CID 826725
2-[2-Amino-4-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 6947824
[2-(4-Aminophenylthio)-4-fluorophenyl]acetic acid
CID 12756953
2-[2-Amino-4-(trifluoromethyl)phenyl]sulfanyl-5-fluorobenzoic acid
CID 50852460
Methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
CID 54264337
alpha-[[(2-Aminophenyl)-thio]-methyl]-4-(trifluoromethyl)-benzene acetic acid
CID 54486421
3-Amino-4-(4-fluorophenyl)sulfanylbenzoic acid
CID 54888247
Methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 67795431
3-(2-Aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene
CID 67923828
3-(2-Aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 67941505
methyl (E)-2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
CID 70290866

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene?
The IUPAC name of 2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene (CID 142916317) is 2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene.
What is the SMILES notation for 2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene?
The canonical SMILES for 2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene is C=CC.Nc1cc(C(F)(F)F)ccc1Sc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene?
The InChIKey is QMXGQXCRYUPRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S.C3H6/c16-15(17,18)10-3-6-13(12(19)8-10)22-11-4-1-9(2-5-11)7-14(20)21;1-3-2/h1-6,8H,7,19H2,(H,20,21);3H,1H2,2H3.
What are the key properties of 2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene?
2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene has a molecular weight of 369.41 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid;prop-1-ene is sourced from PubChem (CID 142916317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).