acetic acid;1-fluoro-3-pentylbenzene;guanidine

C14H24FN3O2 — CID 174775989

IUPACacetic acid;1-fluoro-3-pentylbenzene;guanidine
SMILESCC(=O)O.CCCCCc1cccc(F)c1.[H]N=C(N)N
InChIInChI=1S/C11H15F.C2H4O2.CH5N3/c1-2-3-4-6-10-7-5-8-11(12)9-10;1-2(3)4;2-1(3)4/h5,7-9H,2-4,6H2,1H3;1H3,(H,3,4);(H5,2,3,4)
InChIKeyKHPRPDZKFRAGRB-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.49
Rot. Bonds4

About acetic acid;1-fluoro-3-pentylbenzene;guanidine

acetic acid;1-fluoro-3-pentylbenzene;guanidine (PubChem CID 174775989) has the molecular formula C14H24FN3O2 and a molecular weight of 285.36 g/mol. Its IUPAC name is acetic acid;1-fluoro-3-pentylbenzene;guanidine.

Molecular Properties

Compound Nameacetic acid;1-fluoro-3-pentylbenzene;guanidine
PubChem CID174775989
Molecular FormulaC14H24FN3O2
Molecular Weight285.36 g/mol
Exact Mass285.19
IUPAC Nameacetic acid;1-fluoro-3-pentylbenzene;guanidine
SMILESCC(=O)O.CCCCCc1cccc(F)c1.[H]N=C(N)N
InChIInChI=1S/C11H15F.C2H4O2.CH5N3/c1-2-3-4-6-10-7-5-8-11(12)9-10;1-2(3)4;2-1(3)4/h5,7-9H,2-4,6H2,1H3;1H3,(H,3,4);(H5,2,3,4)
InChIKeyKHPRPDZKFRAGRB-UHFFFAOYSA-N
XLogP2.49
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dipentylbenzene;fluorobenzene
CID 174957175
acetylene;1-butyl-3-fluorobenzene
CID 142913636
but-1-yne;1-fluoro-3-pentylbenzene
CID 174779976
6-(3-fluorophenyl)hexan-3-one
CID 64521140
2-(3-fluorophenyl)ethanamine;undecan-1-amine
CID 158185766
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
carbonic acid;pentylbenzene
CID 157127683
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
1,3-di(tetradecyl)benzene
CID 91053224
6-(3-fluorophenyl)hexan-1-amine
CID 95437731
butyl (2R)-2-amino-3-(3-fluorophenyl)propanoate
CID 118369971
4-(3-fluorophenyl)butanoyloxidanium
CID 160822973

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-fluoro-3-pentylbenzene;guanidine?
The IUPAC name of acetic acid;1-fluoro-3-pentylbenzene;guanidine (CID 174775989) is acetic acid;1-fluoro-3-pentylbenzene;guanidine.
What is the SMILES notation for acetic acid;1-fluoro-3-pentylbenzene;guanidine?
The canonical SMILES for acetic acid;1-fluoro-3-pentylbenzene;guanidine is CC(=O)O.CCCCCc1cccc(F)c1.[H]N=C(N)N.
What is the InChIKey of acetic acid;1-fluoro-3-pentylbenzene;guanidine?
The InChIKey is KHPRPDZKFRAGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F.C2H4O2.CH5N3/c1-2-3-4-6-10-7-5-8-11(12)9-10;1-2(3)4;2-1(3)4/h5,7-9H,2-4,6H2,1H3;1H3,(H,3,4);(H5,2,3,4).
What are the key properties of acetic acid;1-fluoro-3-pentylbenzene;guanidine?
acetic acid;1-fluoro-3-pentylbenzene;guanidine has a molecular weight of 285.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-fluoro-3-pentylbenzene;guanidine is sourced from PubChem (CID 174775989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).