4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine

C11H13ClF5N3 — CID 123337920

IUPAC4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine
SMILESCNc1cc(Cl)c(CNCC(F)(F)C(F)(F)F)cc1N
InChIInChI=1S/C11H13ClF5N3/c1-19-9-3-7(12)6(2-8(9)18)4-20-5-10(13,14)11(15,16)17/h2-3,19-20H,4-5,18H2,1H3
InChIKeyKLYRTSXMPQEFRT-UHFFFAOYSA-N
MW317.69 g/mol
LogP3.25
Rot. Bonds5

About 4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine

4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine (PubChem CID 123337920) has the molecular formula C11H13ClF5N3 and a molecular weight of 317.69 g/mol. Its IUPAC name is 4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine
PubChem CID123337920
Molecular FormulaC11H13ClF5N3
Molecular Weight317.69 g/mol
Exact Mass317.07
IUPAC Name4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine
SMILESCNc1cc(Cl)c(CNCC(F)(F)C(F)(F)F)cc1N
InChIInChI=1S/C11H13ClF5N3/c1-19-9-3-7(12)6(2-8(9)18)4-20-5-10(13,14)11(15,16)17/h2-3,19-20H,4-5,18H2,1H3
InChIKeyKLYRTSXMPQEFRT-UHFFFAOYSA-N
XLogP3.25
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine (CID 123337920) is 4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine is CNc1cc(Cl)c(CNCC(F)(F)C(F)(F)F)cc1N.
What is the InChIKey of 4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine?
The InChIKey is KLYRTSXMPQEFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF5N3/c1-19-9-3-7(12)6(2-8(9)18)4-20-5-10(13,14)11(15,16)17/h2-3,19-20H,4-5,18H2,1H3.
What are the key properties of 4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine?
4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine has a molecular weight of 317.69 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-methyl-5-[(2,2,3,3,3-pentafluoropropylamino)methyl]benzene-1,2-diamine is sourced from PubChem (CID 123337920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).