butane;guanidine;2,2,2-trifluoroacetic acid

C7H16F3N3O2 — CID 173066595

IUPACbutane;guanidine;2,2,2-trifluoroacetic acid
SMILESCCCC.O=C(O)C(F)(F)F.[H]N=C(N)N
InChIInChI=1S/C4H10.C2HF3O2.CH5N3/c1-3-4-2;3-2(4,5)1(6)7;2-1(3)4/h3-4H2,1-2H3;(H,6,7);(H5,2,3,4)
InChIKeyMPBGKBRDMZMDGF-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.28
Rot. Bonds1

About butane;guanidine;2,2,2-trifluoroacetic acid

butane;guanidine;2,2,2-trifluoroacetic acid (PubChem CID 173066595) has the molecular formula C7H16F3N3O2 and a molecular weight of 231.22 g/mol. Its IUPAC name is butane;guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebutane;guanidine;2,2,2-trifluoroacetic acid
PubChem CID173066595
Molecular FormulaC7H16F3N3O2
Molecular Weight231.22 g/mol
Exact Mass231.12
IUPAC Namebutane;guanidine;2,2,2-trifluoroacetic acid
SMILESCCCC.O=C(O)C(F)(F)F.[H]N=C(N)N
InChIInChI=1S/C4H10.C2HF3O2.CH5N3/c1-3-4-2;3-2(4,5)1(6)7;2-1(3)4/h3-4H2,1-2H3;(H,6,7);(H5,2,3,4)
InChIKeyMPBGKBRDMZMDGF-UHFFFAOYSA-N
XLogP1.28
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butane;guanidine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

guanidine;2,2,2-trifluoroacetic acid;hydrochloride
CID 18698242
pentane;2,2,2-trifluoroacetic acid
CID 161039566
N,N-dimethylmethanamine;propanamide;2,2,2-trifluoroacetic acid
CID 174488749
ethylazanide;2,2,2-trifluoroacetic acid
CID 158033320
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865
guanidine;1,1,1-trifluoropropan-2-one
CID 161240070
butanoic acid;2,2,2-trifluoroacetic acid
CID 22460941
butan-1-ol;2,2,2-trifluoroacetic acid
CID 87831039
dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775
(2R)-2-aminobutanamide;2,2,2-trifluoroacetic acid
CID 134211723
ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 87485820
diaminomethylideneazanium;2,2,2-trifluoroacetic acid
CID 159933368

Frequently Asked Questions

What is the IUPAC name of butane;guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of butane;guanidine;2,2,2-trifluoroacetic acid (CID 173066595) is butane;guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for butane;guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for butane;guanidine;2,2,2-trifluoroacetic acid is CCCC.O=C(O)C(F)(F)F.[H]N=C(N)N.
What is the InChIKey of butane;guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is MPBGKBRDMZMDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C2HF3O2.CH5N3/c1-3-4-2;3-2(4,5)1(6)7;2-1(3)4/h3-4H2,1-2H3;(H,6,7);(H5,2,3,4).
What are the key properties of butane;guanidine;2,2,2-trifluoroacetic acid?
butane;guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 231.22 g/mol, XLogP of 1.28, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173066595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).