N-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine

C7H8F3N — CID 23122956

IUPACN-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine
SMILESFC(F)NC1(F)C=CC=CC1
InChIInChI=1S/C7H8F3N/c8-6(9)11-7(10)4-2-1-3-5-7/h1-4,6,11H,5H2
InChIKeyCTPPVNRPCDLTRH-UHFFFAOYSA-N
MW163.14 g/mol
LogP1.98
Rot. Bonds2

About N-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine

N-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine (PubChem CID 23122956) has the molecular formula C7H8F3N and a molecular weight of 163.14 g/mol. Its IUPAC name is N-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine
PubChem CID23122956
Molecular FormulaC7H8F3N
Molecular Weight163.14 g/mol
Exact Mass163.06
IUPAC NameN-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine
SMILESFC(F)NC1(F)C=CC=CC1
InChIInChI=1S/C7H8F3N/c8-6(9)11-7(10)4-2-1-3-5-7/h1-4,6,11H,5H2
InChIKeyCTPPVNRPCDLTRH-UHFFFAOYSA-N
XLogP1.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 51.98
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 N-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine?
The IUPAC name of N-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine (CID 23122956) is N-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine is FC(F)NC1(F)C=CC=CC1.
What is the InChIKey of N-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine?
The InChIKey is CTPPVNRPCDLTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N/c8-6(9)11-7(10)4-2-1-3-5-7/h1-4,6,11H,5H2.
What are the key properties of N-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine?
N-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine has a molecular weight of 163.14 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethyl)-1-fluorocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 23122956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).