4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine

C7H9F3N2 — CID 67649794

IUPAC4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(C(F)(F)F)C=C1
InChIInChI=1S/C7H9F3N2/c8-7(9,10)6(12)3-1-5(11)2-4-6/h1-3H,4,11-12H2
InChIKeyPSMDTBKTSLWKRN-UHFFFAOYSA-N
MW178.16 g/mol
LogP1.05
Rot. Bonds

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

4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine (PubChem CID 67649794) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is 4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
PubChem CID67649794
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(C(F)(F)F)C=C1
InChIInChI=1S/C7H9F3N2/c8-7(9,10)6(12)3-1-5(11)2-4-6/h1-3H,4,11-12H2
InChIKeyPSMDTBKTSLWKRN-UHFFFAOYSA-N
XLogP1.05
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine (CID 67649794) is 4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine is NC1=CCC(N)(C(F)(F)F)C=C1.
What is the InChIKey of 4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is PSMDTBKTSLWKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2/c8-7(9,10)6(12)3-1-5(11)2-4-6/h1-3H,4,11-12H2.
What are the key properties of 4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine?
4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 178.16 g/mol, XLogP of 1.05, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 67649794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).