3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine

C8H7F6N — CID 20577133

IUPAC3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILESNC1=CC(C(F)(F)F)CC=C1C(F)(F)F
InChIInChI=1S/C8H7F6N/c9-7(10,11)4-1-2-5(6(15)3-4)8(12,13)14/h2-4H,1,15H2
InChIKeyNKNBKWRDRMJPCG-UHFFFAOYSA-N
MW231.14 g/mol
LogP2.90
Rot. Bonds

About 3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine

3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine (PubChem CID 20577133) has the molecular formula C8H7F6N and a molecular weight of 231.14 g/mol. Its IUPAC name is 3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine
PubChem CID20577133
Molecular FormulaC8H7F6N
Molecular Weight231.14 g/mol
Exact Mass231.05
IUPAC Name3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILESNC1=CC(C(F)(F)F)CC=C1C(F)(F)F
InChIInChI=1S/C8H7F6N/c9-7(10,11)4-1-2-5(6(15)3-4)8(12,13)14/h2-4H,1,15H2
InChIKeyNKNBKWRDRMJPCG-UHFFFAOYSA-N
XLogP2.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine (CID 20577133) is 3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine is NC1=CC(C(F)(F)F)CC=C1C(F)(F)F.
What is the InChIKey of 3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is NKNBKWRDRMJPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F6N/c9-7(10,11)4-1-2-5(6(15)3-4)8(12,13)14/h2-4H,1,15H2.
What are the key properties of 3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 231.14 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 20577133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).