4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine

C12H17FN2O3 — CID 178075892

IUPAC4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine
SMILESCC1(C)OC[C@H](COc2cc(N)c(N)cc2F)O1
InChIInChI=1S/C12H17FN2O3/c1-12(2)17-6-7(18-12)5-16-11-4-10(15)9(14)3-8(11)13/h3-4,7H,5-6,14-15H2,1-2H3/t7-/m0/s1
InChIKeyKOKBNLSSKXSDPK-ZETCQYMHSA-N
MW256.28 g/mol
LogP1.52
Rot. Bonds3

About 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine

4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine (PubChem CID 178075892) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine
PubChem CID178075892
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine
SMILESCC1(C)OC[C@H](COc2cc(N)c(N)cc2F)O1
InChIInChI=1S/C12H17FN2O3/c1-12(2)17-6-7(18-12)5-16-11-4-10(15)9(14)3-8(11)13/h3-4,7H,5-6,14-15H2,1-2H3/t7-/m0/s1
InChIKeyKOKBNLSSKXSDPK-ZETCQYMHSA-N
XLogP1.52
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine (CID 178075892) is 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine is CC1(C)OC[C@H](COc2cc(N)c(N)cc2F)O1.
What is the InChIKey of 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine?
The InChIKey is KOKBNLSSKXSDPK-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-12(2)17-6-7(18-12)5-16-11-4-10(15)9(14)3-8(11)13/h3-4,7H,5-6,14-15H2,1-2H3/t7-/m0/s1.
What are the key properties of 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine?
4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine has a molecular weight of 256.28 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 178075892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).