3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine

C7H8ClFN2 — CID 54109036

IUPAC3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCNc1c(N)cc(F)cc1Cl
InChIInChI=1S/C7H8ClFN2/c1-11-7-5(8)2-4(9)3-6(7)10/h2-3,11H,10H2,1H3
InChIKeyNFTWSUWBQWIBSH-UHFFFAOYSA-N
MW174.61 g/mol
LogP2.10
Rot. Bonds1

About 3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine

3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine (PubChem CID 54109036) has the molecular formula C7H8ClFN2 and a molecular weight of 174.61 g/mol. Its IUPAC name is 3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine
PubChem CID54109036
Molecular FormulaC7H8ClFN2
Molecular Weight174.61 g/mol
Exact Mass174.04
IUPAC Name3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCNc1c(N)cc(F)cc1Cl
InChIInChI=1S/C7H8ClFN2/c1-11-7-5(8)2-4(9)3-6(7)10/h2-3,11H,10H2,1H3
InChIKeyNFTWSUWBQWIBSH-UHFFFAOYSA-N
XLogP2.10
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.61
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine (CID 54109036) is 3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine is CNc1c(N)cc(F)cc1Cl.
What is the InChIKey of 3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine?
The InChIKey is NFTWSUWBQWIBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClFN2/c1-11-7-5(8)2-4(9)3-6(7)10/h2-3,11H,10H2,1H3.
What are the key properties of 3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine?
3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine has a molecular weight of 174.61 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 54109036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).