4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine

C12H16ClFN2O — CID 114271133

IUPAC4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine
SMILESCC1(CNc2c(N)ccc(Cl)c2F)CCCO1
InChIInChI=1S/C12H16ClFN2O/c1-12(5-2-6-17-12)7-16-11-9(15)4-3-8(13)10(11)14/h3-4,16H,2,5-7,15H2,1H3
InChIKeyZCUQUDIGDJQZLF-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.04
Rot. Bonds3

About 4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine

4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine (PubChem CID 114271133) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine
PubChem CID114271133
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine
SMILESCC1(CNc2c(N)ccc(Cl)c2F)CCCO1
InChIInChI=1S/C12H16ClFN2O/c1-12(5-2-6-17-12)7-16-11-9(15)4-3-8(13)10(11)14/h3-4,16H,2,5-7,15H2,1H3
InChIKeyZCUQUDIGDJQZLF-UHFFFAOYSA-N
XLogP3.04
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-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-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine (CID 114271133) is 4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine is CC1(CNc2c(N)ccc(Cl)c2F)CCCO1.
What is the InChIKey of 4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine?
The InChIKey is ZCUQUDIGDJQZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-12(5-2-6-17-12)7-16-11-9(15)4-3-8(13)10(11)14/h3-4,16H,2,5-7,15H2,1H3.
What are the key properties of 4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine?
4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine has a molecular weight of 258.72 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-2-N-[(2-methyloxolan-2-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 114271133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).