1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine

C8H11F2N — CID 22638016

IUPAC1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine
SMILESCN(CF)C1(F)C=CC=CC1
InChIInChI=1S/C8H11F2N/c1-11(7-9)8(10)5-3-2-4-6-8/h2-5H,6-7H2,1H3
InChIKeyTUPCOIFNHXDDRD-UHFFFAOYSA-N
MW159.18 g/mol
LogP2.03
Rot. Bonds2

About 1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine

1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine (PubChem CID 22638016) has the molecular formula C8H11F2N and a molecular weight of 159.18 g/mol. Its IUPAC name is 1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine
PubChem CID22638016
Molecular FormulaC8H11F2N
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine
SMILESCN(CF)C1(F)C=CC=CC1
InChIInChI=1S/C8H11F2N/c1-11(7-9)8(10)5-3-2-4-6-8/h2-5H,6-7H2,1H3
InChIKeyTUPCOIFNHXDDRD-UHFFFAOYSA-N
XLogP2.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 52.03
H-Bond Donors ≤ 50
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-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine (CID 22638016) is 1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine is CN(CF)C1(F)C=CC=CC1.
What is the InChIKey of 1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine?
The InChIKey is TUPCOIFNHXDDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N/c1-11(7-9)8(10)5-3-2-4-6-8/h2-5H,6-7H2,1H3.
What are the key properties of 1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine?
1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine has a molecular weight of 159.18 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-(fluoromethyl)-N-methylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 22638016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).