guanidine;1,1,1-trifluoropropan-2-one

C4H8F3N3O — CID 161240070

IUPACguanidine;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.[H]N=C(N)N
InChIInChI=1S/C3H3F3O.CH5N3/c1-2(7)3(4,5)6;2-1(3)4/h1H3;(H5,2,3,4)
InChIKeyUZWLUUCTUBJMCS-UHFFFAOYSA-N
MW171.12 g/mol
LogP-0.02
Rot. Bonds

About guanidine;1,1,1-trifluoropropan-2-one

guanidine;1,1,1-trifluoropropan-2-one (PubChem CID 161240070) has the molecular formula C4H8F3N3O and a molecular weight of 171.12 g/mol. Its IUPAC name is guanidine;1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Nameguanidine;1,1,1-trifluoropropan-2-one
PubChem CID161240070
Molecular FormulaC4H8F3N3O
Molecular Weight171.12 g/mol
Exact Mass171.06
IUPAC Nameguanidine;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.[H]N=C(N)N
InChIInChI=1S/C3H3F3O.CH5N3/c1-2(7)3(4,5)6;2-1(3)4/h1H3;(H5,2,3,4)
InChIKeyUZWLUUCTUBJMCS-UHFFFAOYSA-N
XLogP-0.02
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methanol;1,1,1-trifluoropropan-2-one
CID 143449036
guanidine;2,2,2-trifluoroacetic acid;hydrochloride
CID 18698242
butane;guanidine;2,2,2-trifluoroacetic acid
CID 173066595
acetic acid;pentakis(guanidine)
CID 174792068
acetic acid;octadecakis(guanidine)
CID 175088654
acetic acid;2,2,2-trifluoroacetamide
CID 172805732
acetic acid;guanidine;lanthanum
CID 162180739
disodium;guanidine;diacetate
CID 172858856
methane;(2S)-1,1,1-trifluoropropan-2-ol;1,1,1-trifluoropropan-2-one
CID 157447507
N'-(2,2-difluoro-3-oxobutyl)ethanimidamide
CID 123948626
lithium;hydride;1,1,1-trifluoropentane-2,4-dione
CID 173192040
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855

Frequently Asked Questions

What is the IUPAC name of guanidine;1,1,1-trifluoropropan-2-one?
The IUPAC name of guanidine;1,1,1-trifluoropropan-2-one (CID 161240070) is guanidine;1,1,1-trifluoropropan-2-one.
What is the SMILES notation for guanidine;1,1,1-trifluoropropan-2-one?
The canonical SMILES for guanidine;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.[H]N=C(N)N.
What is the InChIKey of guanidine;1,1,1-trifluoropropan-2-one?
The InChIKey is UZWLUUCTUBJMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F3O.CH5N3/c1-2(7)3(4,5)6;2-1(3)4/h1H3;(H5,2,3,4).
What are the key properties of guanidine;1,1,1-trifluoropropan-2-one?
guanidine;1,1,1-trifluoropropan-2-one has a molecular weight of 171.12 g/mol, XLogP of -0.02, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 161240070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).