(5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine

C7H9ClFN — CID 123974351

IUPAC(5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine
SMILESNCC1=CC=CC(Cl)C1F
InChIInChI=1S/C7H9ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3,6-7H,4,10H2
InChIKeyQMNUFJCFBOENKJ-UHFFFAOYSA-N
MW161.61 g/mol
LogP1.39
Rot. Bonds1

About (5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine

(5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine (PubChem CID 123974351) has the molecular formula C7H9ClFN and a molecular weight of 161.61 g/mol. Its IUPAC name is (5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine.

Molecular Properties

Compound Name(5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine
PubChem CID123974351
Molecular FormulaC7H9ClFN
Molecular Weight161.61 g/mol
Exact Mass161.04
IUPAC Name(5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine
SMILESNCC1=CC=CC(Cl)C1F
InChIInChI=1S/C7H9ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3,6-7H,4,10H2
InChIKeyQMNUFJCFBOENKJ-UHFFFAOYSA-N
XLogP1.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.61
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine?
The IUPAC name of (5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine (CID 123974351) is (5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine.
What is the SMILES notation for (5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine?
The canonical SMILES for (5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine is NCC1=CC=CC(Cl)C1F.
What is the InChIKey of (5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine?
The InChIKey is QMNUFJCFBOENKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3,6-7H,4,10H2.
What are the key properties of (5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine?
(5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine has a molecular weight of 161.61 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-6-fluorocyclohexa-1,3-dien-1-yl)methanamine is sourced from PubChem (CID 123974351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).