1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine

C8H8F6N2 — CID 144954442

IUPAC1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine
SMILESNC1=CC=C(C(F)(F)F)C(N)(C(F)(F)F)C1
InChIInChI=1S/C8H8F6N2/c9-7(10,11)5-2-1-4(15)3-6(5,16)8(12,13)14/h1-2H,3,15-16H2
InChIKeyJSCMXCHKNCACFU-UHFFFAOYSA-N
MW246.15 g/mol
LogP1.98
Rot. Bonds

About 1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine

1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine (PubChem CID 144954442) has the molecular formula C8H8F6N2 and a molecular weight of 246.15 g/mol. Its IUPAC name is 1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Name1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine
PubChem CID144954442
Molecular FormulaC8H8F6N2
Molecular Weight246.15 g/mol
Exact Mass246.06
IUPAC Name1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine
SMILESNC1=CC=C(C(F)(F)F)C(N)(C(F)(F)F)C1
InChIInChI=1S/C8H8F6N2/c9-7(10,11)5-2-1-4(15)3-6(5,16)8(12,13)14/h1-2H,3,15-16H2
InChIKeyJSCMXCHKNCACFU-UHFFFAOYSA-N
XLogP1.98
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine?
The IUPAC name of 1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine (CID 144954442) is 1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine.
What is the SMILES notation for 1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine?
The canonical SMILES for 1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine is NC1=CC=C(C(F)(F)F)C(N)(C(F)(F)F)C1.
What is the InChIKey of 1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine?
The InChIKey is JSCMXCHKNCACFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6N2/c9-7(10,11)5-2-1-4(15)3-6(5,16)8(12,13)14/h1-2H,3,15-16H2.
What are the key properties of 1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine?
1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine has a molecular weight of 246.15 g/mol, XLogP of 1.98, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(trifluoromethyl)cyclohexa-3,5-diene-1,3-diamine is sourced from PubChem (CID 144954442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).