[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate

C14H10F7NO3S — CID 163395177

IUPAC[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)C1=C(OS(=O)C(F)(F)F)CCC1
InChIInChI=1S/C14H10F7NO3S/c15-10-5-4-7(6-9(10)13(16,17)18)22-12(23)8-2-1-3-11(8)25-26(24)14(19,20)21/h4-6H,1-3H2,(H,22,23)
InChIKeyGLATZXJVZABIGG-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.42
Rot. Bonds4

About [2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate

[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate (PubChem CID 163395177) has the molecular formula C14H10F7NO3S and a molecular weight of 405.29 g/mol. Its IUPAC name is [2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate.

Molecular Properties

Compound Name[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate
PubChem CID163395177
Molecular FormulaC14H10F7NO3S
Molecular Weight405.29 g/mol
Exact Mass405.03
IUPAC Name[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)C1=C(OS(=O)C(F)(F)F)CCC1
InChIInChI=1S/C14H10F7NO3S/c15-10-5-4-7(6-9(10)13(16,17)18)22-12(23)8-2-1-3-11(8)25-26(24)14(19,20)21/h4-6H,1-3H2,(H,22,23)
InChIKeyGLATZXJVZABIGG-UHFFFAOYSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 62159635
6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 115497606
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 55142680
5-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 81312479
2,5-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 28560319
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
[4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid
CID 88803293
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 30148120
N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 47456948
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910

Frequently Asked Questions

What is the IUPAC name of [2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate?
The IUPAC name of [2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate (CID 163395177) is [2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate.
What is the SMILES notation for [2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate?
The canonical SMILES for [2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate is O=C(Nc1ccc(F)c(C(F)(F)F)c1)C1=C(OS(=O)C(F)(F)F)CCC1.
What is the InChIKey of [2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate?
The InChIKey is GLATZXJVZABIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F7NO3S/c15-10-5-4-7(6-9(10)13(16,17)18)22-12(23)8-2-1-3-11(8)25-26(24)14(19,20)21/h4-6H,1-3H2,(H,22,23).
What are the key properties of [2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate?
[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate has a molecular weight of 405.29 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]cyclopenten-1-yl] trifluoromethanesulfinate is sourced from PubChem (CID 163395177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).