3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid

C13H12F3NO2S — CID 175342960

IUPAC3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CC(CN=C=S)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO2S/c14-13(15,16)11-3-1-2-9(5-11)4-10(6-12(18)19)7-17-8-20/h1-3,5,10H,4,6-7H2,(H,18,19)
InChIKeyLQXOQPBXERPVOO-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.44
Rot. Bonds6

About 3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid

3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 175342960) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID175342960
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Name3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CC(CN=C=S)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO2S/c14-13(15,16)11-3-1-2-9(5-11)4-10(6-12(18)19)7-17-8-20/h1-3,5,10H,4,6-7H2,(H,18,19)
InChIKeyLQXOQPBXERPVOO-UHFFFAOYSA-N
XLogP3.44
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene
CID 66033607
2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-ol
CID 66058572
4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one
CID 82920013
2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
CID 104513003
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid
CID 54436497
N-[(2S)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 154512800
1-(2-chloro-2-phenylethyl)-3-(trifluoromethyl)benzene
CID 4737547

Frequently Asked Questions

What is the IUPAC name of 3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid (CID 175342960) is 3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid is O=C(O)CC(CN=C=S)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is LQXOQPBXERPVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c14-13(15,16)11-3-1-2-9(5-11)4-10(6-12(18)19)7-17-8-20/h1-3,5,10H,4,6-7H2,(H,18,19).
What are the key properties of 3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid?
3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 303.31 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isothiocyanatomethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 175342960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).