4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine

C13H18ClFN2O — CID 66076880

IUPAC4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine
SMILESCN(CC1CCOCC1)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H18ClFN2O/c1-17(8-9-2-4-18-5-3-9)13-7-11(15)10(14)6-12(13)16/h6-7,9H,2-5,8,16H2,1H3
InChIKeyGOCCGSCTYXMKLC-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.92
Rot. Bonds3

About 4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine

4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine (PubChem CID 66076880) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine
PubChem CID66076880
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine
SMILESCN(CC1CCOCC1)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H18ClFN2O/c1-17(8-9-2-4-18-5-3-9)13-7-11(15)10(14)6-12(13)16/h6-7,9H,2-5,8,16H2,1H3
InChIKeyGOCCGSCTYXMKLC-UHFFFAOYSA-N
XLogP2.92
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
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-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine (CID 66076880) is 4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine is CN(CC1CCOCC1)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine?
The InChIKey is GOCCGSCTYXMKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-17(8-9-2-4-18-5-3-9)13-7-11(15)10(14)6-12(13)16/h6-7,9H,2-5,8,16H2,1H3.
What are the key properties of 4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine has a molecular weight of 272.75 g/mol, XLogP of 2.92, 3 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-(oxan-4-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 66076880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).