acetic acid;1-fluoro-2-methylbenzene;guanidine

C10H16FN3O2 — CID 174681985

IUPACacetic acid;1-fluoro-2-methylbenzene;guanidine
SMILESCC(=O)O.Cc1ccccc1F.[H]N=C(N)N
InChIInChI=1S/C7H7F.C2H4O2.CH5N3/c1-6-4-2-3-5-7(6)8;1-2(3)4;2-1(3)4/h2-5H,1H3;1H3,(H,3,4);(H5,2,3,4)
InChIKeyHGOVRDFGKOUNEQ-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.06
Rot. Bonds

About acetic acid;1-fluoro-2-methylbenzene;guanidine

acetic acid;1-fluoro-2-methylbenzene;guanidine (PubChem CID 174681985) has the molecular formula C10H16FN3O2 and a molecular weight of 229.26 g/mol. Its IUPAC name is acetic acid;1-fluoro-2-methylbenzene;guanidine.

Molecular Properties

Compound Nameacetic acid;1-fluoro-2-methylbenzene;guanidine
PubChem CID174681985
Molecular FormulaC10H16FN3O2
Molecular Weight229.26 g/mol
Exact Mass229.12
IUPAC Nameacetic acid;1-fluoro-2-methylbenzene;guanidine
SMILESCC(=O)O.Cc1ccccc1F.[H]N=C(N)N
InChIInChI=1S/C7H7F.C2H4O2.CH5N3/c1-6-4-2-3-5-7(6)8;1-2(3)4;2-1(3)4/h2-5H,1H3;1H3,(H,3,4);(H5,2,3,4)
InChIKeyHGOVRDFGKOUNEQ-UHFFFAOYSA-N
XLogP1.06
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.06
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'}

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Related Compounds

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CID 160673337
1-fluoro-2-methylbenzene;formaldehyde
CID 143723361
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CID 175401975
1-fluoro-2-methylbenzene;phenol
CID 159985106
ethane;1-fluoro-2-methylbenzene;propane
CID 143588585
acetylene;1-fluoro-2-methylbenzene
CID 175248306
ethane;1-fluoro-2-methylbenzene;methane
CID 143320188
acetic acid;guanidine;phenyl thiohypofluorite
CID 174475552
acetylene;ethane;1-fluoro-2-methylbenzene
CID 145259299
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
acetic acid;pentakis(guanidine)
CID 174792068
acetic acid;1-ethyl-2-methylbenzene
CID 67948051

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-fluoro-2-methylbenzene;guanidine?
The IUPAC name of acetic acid;1-fluoro-2-methylbenzene;guanidine (CID 174681985) is acetic acid;1-fluoro-2-methylbenzene;guanidine.
What is the SMILES notation for acetic acid;1-fluoro-2-methylbenzene;guanidine?
The canonical SMILES for acetic acid;1-fluoro-2-methylbenzene;guanidine is CC(=O)O.Cc1ccccc1F.[H]N=C(N)N.
What is the InChIKey of acetic acid;1-fluoro-2-methylbenzene;guanidine?
The InChIKey is HGOVRDFGKOUNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F.C2H4O2.CH5N3/c1-6-4-2-3-5-7(6)8;1-2(3)4;2-1(3)4/h2-5H,1H3;1H3,(H,3,4);(H5,2,3,4).
What are the key properties of acetic acid;1-fluoro-2-methylbenzene;guanidine?
acetic acid;1-fluoro-2-methylbenzene;guanidine has a molecular weight of 229.26 g/mol, XLogP of 1.06, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-fluoro-2-methylbenzene;guanidine is sourced from PubChem (CID 174681985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).