4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one

C6H7F3N2O — CID 142602058

IUPAC4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one
SMILESCC(=O)CCC1(C(F)(F)F)N=N1
InChIInChI=1S/C6H7F3N2O/c1-4(12)2-3-5(10-11-5)6(7,8)9/h2-3H2,1H3
InChIKeyVQDGZXZSZUFJAG-UHFFFAOYSA-N
MW180.13 g/mol
LogP2.08
Rot. Bonds3

About 4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one

4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one (PubChem CID 142602058) has the molecular formula C6H7F3N2O and a molecular weight of 180.13 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one
PubChem CID142602058
Molecular FormulaC6H7F3N2O
Molecular Weight180.13 g/mol
Exact Mass180.05
IUPAC Name4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one
SMILESCC(=O)CCC1(C(F)(F)F)N=N1
InChIInChI=1S/C6H7F3N2O/c1-4(12)2-3-5(10-11-5)6(7,8)9/h2-3H2,1H3
InChIKeyVQDGZXZSZUFJAG-UHFFFAOYSA-N
XLogP2.08
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

hexane-2,5-dione
CID 8035
2,2-difluoro-3-hydroxy-6-oxoheptanoic acid
CID 11217802
ethane;3-fluoro-3-methylpentane;pentan-2-one
CID 142363622
CID 158271114
CID 158271114
samarium;1,1,1-trifluoropentane-2,4-dione
CID 174544017
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091
methane;1,1,1-trifluoropentane-2,4-dione
CID 160600044
1-fluoropropan-2-one;methane;tetrafluoromethane
CID 159658714
2-amino-2-(3-bromo-5-methylphenyl)-N-[2-[3-(trifluoromethyl)diazirin-3-yl]ethyl]acetamide
CID 167811971
4-(1-methoxycyclopropyl)butan-2-one
CID 118668806
4-(1-aminocyclopentyl)butan-2-one
CID 59453961
4-(1-acetylcyclopentyl)butan-2-one
CID 123974619

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one?
The IUPAC name of 4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one (CID 142602058) is 4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one.
What is the SMILES notation for 4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one?
The canonical SMILES for 4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one is CC(=O)CCC1(C(F)(F)F)N=N1.
What is the InChIKey of 4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one?
The InChIKey is VQDGZXZSZUFJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O/c1-4(12)2-3-5(10-11-5)6(7,8)9/h2-3H2,1H3.
What are the key properties of 4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one?
4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one has a molecular weight of 180.13 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)diazirin-3-yl]butan-2-one is sourced from PubChem (CID 142602058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).