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

C11H14ClFN2O — CID 66076800

IUPAC4-chloro-5-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Cl)c(F)cc1NCC1CCCO1
InChIInChI=1S/C11H14ClFN2O/c12-8-4-10(14)11(5-9(8)13)15-6-7-2-1-3-16-7/h4-5,7,15H,1-3,6,14H2
InChIKeyJUTXQLNSXLJTAQ-UHFFFAOYSA-N
MW244.70 g/mol
LogP2.65
Rot. Bonds3

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

4-chloro-5-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine (PubChem CID 66076800) has the molecular formula C11H14ClFN2O and a molecular weight of 244.70 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
PubChem CID66076800
Molecular FormulaC11H14ClFN2O
Molecular Weight244.70 g/mol
Exact Mass244.08
IUPAC Name4-chloro-5-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Cl)c(F)cc1NCC1CCCO1
InChIInChI=1S/C11H14ClFN2O/c12-8-4-10(14)11(5-9(8)13)15-6-7-2-1-3-16-7/h4-5,7,15H,1-3,6,14H2
InChIKeyJUTXQLNSXLJTAQ-UHFFFAOYSA-N
XLogP2.65
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 52.65
H-Bond Donors ≤ 52
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-(oxolan-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine (CID 66076800) is 4-chloro-5-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine is Nc1cc(Cl)c(F)cc1NCC1CCCO1.
What is the InChIKey of 4-chloro-5-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is JUTXQLNSXLJTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O/c12-8-4-10(14)11(5-9(8)13)15-6-7-2-1-3-16-7/h4-5,7,15H,1-3,6,14H2.
What are the key properties of 4-chloro-5-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 244.70 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 66076800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).