1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

C7H5F6N — CID 139682401

IUPAC1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESNC1(F)CC=C(C(F)(F)F)C(F)=C1F
InChIInChI=1S/C7H5F6N/c8-4-3(7(11,12)13)1-2-6(10,14)5(4)9/h1H,2,14H2
InChIKeyMOBQXFQHGSBEBT-UHFFFAOYSA-N
MW217.11 g/mol
LogP2.65
Rot. Bonds

About 1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 139682401) has the molecular formula C7H5F6N and a molecular weight of 217.11 g/mol. Its IUPAC name is 1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
PubChem CID139682401
Molecular FormulaC7H5F6N
Molecular Weight217.11 g/mol
Exact Mass217.03
IUPAC Name1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESNC1(F)CC=C(C(F)(F)F)C(F)=C1F
InChIInChI=1S/C7H5F6N/c8-4-3(7(11,12)13)1-2-6(10,14)5(4)9/h1H,2,14H2
InChIKeyMOBQXFQHGSBEBT-UHFFFAOYSA-N
XLogP2.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (CID 139682401) is 1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is NC1(F)CC=C(C(F)(F)F)C(F)=C1F.
What is the InChIKey of 1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is MOBQXFQHGSBEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F6N/c8-4-3(7(11,12)13)1-2-6(10,14)5(4)9/h1H,2,14H2.
What are the key properties of 1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 217.11 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 139682401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).