4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine

C14H19FN2O — CID 163242172

IUPAC4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine
SMILESCOC(=C1CC1)c1cc(NC(C)C)c(N)cc1F
InChIInChI=1S/C14H19FN2O/c1-8(2)17-13-6-10(11(15)7-12(13)16)14(18-3)9-4-5-9/h6-8,17H,4-5,16H2,1-3H3
InChIKeyHBZYSQGRIAECHS-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.38
Rot. Bonds4

About 4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine

4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine (PubChem CID 163242172) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine
PubChem CID163242172
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine
SMILESCOC(=C1CC1)c1cc(NC(C)C)c(N)cc1F
InChIInChI=1S/C14H19FN2O/c1-8(2)17-13-6-10(11(15)7-12(13)16)14(18-3)9-4-5-9/h6-8,17H,4-5,16H2,1-3H3
InChIKeyHBZYSQGRIAECHS-UHFFFAOYSA-N
XLogP3.38
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine?
The IUPAC name of 4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine (CID 163242172) is 4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine?
The canonical SMILES for 4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine is COC(=C1CC1)c1cc(NC(C)C)c(N)cc1F.
What is the InChIKey of 4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine?
The InChIKey is HBZYSQGRIAECHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-8(2)17-13-6-10(11(15)7-12(13)16)14(18-3)9-4-5-9/h6-8,17H,4-5,16H2,1-3H3.
What are the key properties of 4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine?
4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine has a molecular weight of 250.32 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropylidene(methoxy)methyl]-5-fluoro-2-N-propan-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 163242172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).