3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine

C9H13F3N2 — CID 70020320

IUPAC3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine
SMILESCC1=C(N)C(N)C=CC1(C)C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-5-7(14)6(13)3-4-8(5,2)9(10,11)12/h3-4,6H,13-14H2,1-2H3
InChIKeyUETIBMAVNXBFGC-UHFFFAOYSA-N
MW206.21 g/mol
LogP1.68
Rot. Bonds

About 3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine

3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine (PubChem CID 70020320) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine.

Molecular Properties

Compound Name3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine
PubChem CID70020320
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine
SMILESCC1=C(N)C(N)C=CC1(C)C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-5-7(14)6(13)3-4-8(5,2)9(10,11)12/h3-4,6H,13-14H2,1-2H3
InChIKeyUETIBMAVNXBFGC-UHFFFAOYSA-N
XLogP1.68
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine?
The IUPAC name of 3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine (CID 70020320) is 3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine.
What is the SMILES notation for 3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine?
The canonical SMILES for 3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine is CC1=C(N)C(N)C=CC1(C)C(F)(F)F.
What is the InChIKey of 3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine?
The InChIKey is UETIBMAVNXBFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-5-7(14)6(13)3-4-8(5,2)9(10,11)12/h3-4,6H,13-14H2,1-2H3.
What are the key properties of 3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine?
3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine has a molecular weight of 206.21 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-4-(trifluoromethyl)cyclohexa-2,5-diene-1,2-diamine is sourced from PubChem (CID 70020320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).