2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid

C10H7F3N2O2 — CID 14954192

IUPAC2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C10H7F3N2O2/c11-10(12,13)9(14-15-9)7-3-1-6(2-4-7)5-8(16)17/h1-4H,5H2,(H,16,17)
InChIKeyILMVLFNNVDOUFY-UHFFFAOYSA-N
MW244.17 g/mol
LogP2.49
Rot. Bonds3

About 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid

2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid (PubChem CID 14954192) has the molecular formula C10H7F3N2O2 and a molecular weight of 244.17 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid
PubChem CID14954192
Molecular FormulaC10H7F3N2O2
Molecular Weight244.17 g/mol
Exact Mass244.05
IUPAC Name2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C10H7F3N2O2/c11-10(12,13)9(14-15-9)7-3-1-6(2-4-7)5-8(16)17/h1-4H,5H2,(H,16,17)
InChIKeyILMVLFNNVDOUFY-UHFFFAOYSA-N
XLogP2.49
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid (CID 14954192) is 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid is O=C(O)Cc1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid?
The InChIKey is ILMVLFNNVDOUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2/c11-10(12,13)9(14-15-9)7-3-1-6(2-4-7)5-8(16)17/h1-4H,5H2,(H,16,17).
What are the key properties of 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid?
2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid has a molecular weight of 244.17 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 14954192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).