4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine

C12H18ClFN2O — CID 114089060

IUPAC4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
SMILESCC(C)OCCN(C)c1cc(Cl)c(F)cc1N
InChIInChI=1S/C12H18ClFN2O/c1-8(2)17-5-4-16(3)12-6-9(13)10(14)7-11(12)15/h6-8H,4-5,15H2,1-3H3
InChIKeyHGVQQDUAKZCYFU-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.92
Rot. Bonds5

About 4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine

4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine (PubChem CID 114089060) has the molecular formula C12H18ClFN2O and a molecular weight of 260.74 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
PubChem CID114089060
Molecular FormulaC12H18ClFN2O
Molecular Weight260.74 g/mol
Exact Mass260.11
IUPAC Name4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
SMILESCC(C)OCCN(C)c1cc(Cl)c(F)cc1N
InChIInChI=1S/C12H18ClFN2O/c1-8(2)17-5-4-16(3)12-6-9(13)10(14)7-11(12)15/h6-8H,4-5,15H2,1-3H3
InChIKeyHGVQQDUAKZCYFU-UHFFFAOYSA-N
XLogP2.92
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.92
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-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine (CID 114089060) is 4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine is CC(C)OCCN(C)c1cc(Cl)c(F)cc1N.
What is the InChIKey of 4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine?
The InChIKey is HGVQQDUAKZCYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O/c1-8(2)17-5-4-16(3)12-6-9(13)10(14)7-11(12)15/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine?
4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine has a molecular weight of 260.74 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine is sourced from PubChem (CID 114089060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).