1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine

C12H18FN3O2 — CID 140767080

IUPAC1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine
SMILESCC1(C)OC[C@@H](CNc2cc(F)c(N)cc2N)O1
InChIInChI=1S/C12H18FN3O2/c1-12(2)17-6-7(18-12)5-16-11-3-8(13)9(14)4-10(11)15/h3-4,7,16H,5-6,14-15H2,1-2H3/t7-/m1/s1
InChIKeyQQZLLWIJMYUMLR-SSDOTTSWSA-N
MW255.29 g/mol
LogP1.55
Rot. Bonds3

About 1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine

1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine (PubChem CID 140767080) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine
PubChem CID140767080
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine
SMILESCC1(C)OC[C@@H](CNc2cc(F)c(N)cc2N)O1
InChIInChI=1S/C12H18FN3O2/c1-12(2)17-6-7(18-12)5-16-11-3-8(13)9(14)4-10(11)15/h3-4,7,16H,5-6,14-15H2,1-2H3/t7-/m1/s1
InChIKeyQQZLLWIJMYUMLR-SSDOTTSWSA-N
XLogP1.55
TPSA82.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine?
The IUPAC name of 1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine (CID 140767080) is 1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine?
The canonical SMILES for 1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine is CC1(C)OC[C@@H](CNc2cc(F)c(N)cc2N)O1.
What is the InChIKey of 1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine?
The InChIKey is QQZLLWIJMYUMLR-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-12(2)17-6-7(18-12)5-16-11-3-8(13)9(14)4-10(11)15/h3-4,7,16H,5-6,14-15H2,1-2H3/t7-/m1/s1.
What are the key properties of 1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine?
1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine has a molecular weight of 255.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine is sourced from PubChem (CID 140767080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).