2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine

C13H15F5N2 — CID 102639736

IUPAC2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine
SMILESCN(c1c(F)c(F)c(F)c(F)c1F)C1CCCCC1N
InChIInChI=1S/C13H15F5N2/c1-20(7-5-3-2-4-6(7)19)13-11(17)9(15)8(14)10(16)12(13)18/h6-7H,2-5,19H2,1H3
InChIKeyHBBMQAQQOPMOOF-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.09
Rot. Bonds2

About 2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine

2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine (PubChem CID 102639736) has the molecular formula C13H15F5N2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine
PubChem CID102639736
Molecular FormulaC13H15F5N2
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine
SMILESCN(c1c(F)c(F)c(F)c(F)c1F)C1CCCCC1N
InChIInChI=1S/C13H15F5N2/c1-20(7-5-3-2-4-6(7)19)13-11(17)9(15)8(14)10(16)12(13)18/h6-7H,2-5,19H2,1H3
InChIKeyHBBMQAQQOPMOOF-UHFFFAOYSA-N
XLogP3.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine?
The IUPAC name of 2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine (CID 102639736) is 2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine?
The canonical SMILES for 2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine is CN(c1c(F)c(F)c(F)c(F)c1F)C1CCCCC1N.
What is the InChIKey of 2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine?
The InChIKey is HBBMQAQQOPMOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5N2/c1-20(7-5-3-2-4-6(7)19)13-11(17)9(15)8(14)10(16)12(13)18/h6-7H,2-5,19H2,1H3.
What are the key properties of 2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine?
2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine has a molecular weight of 294.27 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(2,3,4,5,6-pentafluorophenyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 102639736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).