4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine

C12H16ClFN2O — CID 82741235

IUPAC4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine
SMILESCC1OCCC1N(C)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H16ClFN2O/c1-7-11(3-4-17-7)16(2)12-6-9(14)8(13)5-10(12)15/h5-7,11H,3-4,15H2,1-2H3
InChIKeyJTCNMVFZKSMJPX-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.67
Rot. Bonds2

About 4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine

4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine (PubChem CID 82741235) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine
PubChem CID82741235
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine
SMILESCC1OCCC1N(C)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H16ClFN2O/c1-7-11(3-4-17-7)16(2)12-6-9(14)8(13)5-10(12)15/h5-7,11H,3-4,15H2,1-2H3
InChIKeyJTCNMVFZKSMJPX-UHFFFAOYSA-N
XLogP2.67
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine (CID 82741235) is 4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine is CC1OCCC1N(C)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine?
The InChIKey is JTCNMVFZKSMJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-7-11(3-4-17-7)16(2)12-6-9(14)8(13)5-10(12)15/h5-7,11H,3-4,15H2,1-2H3.
What are the key properties of 4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine has a molecular weight of 258.72 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 82741235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).