5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine

C8H9ClFN — CID 155329831

IUPAC5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine
SMILESCNC1=CC=C(F)C(Cl)=CC1
InChIInChI=1S/C8H9ClFN/c1-11-6-2-4-7(9)8(10)5-3-6/h3-5,11H,2H2,1H3
InChIKeyCZUCOMMIQHQJFB-UHFFFAOYSA-N
MW173.62 g/mol
LogP2.47
Rot. Bonds1

About 5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine

5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine (PubChem CID 155329831) has the molecular formula C8H9ClFN and a molecular weight of 173.62 g/mol. Its IUPAC name is 5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine
PubChem CID155329831
Molecular FormulaC8H9ClFN
Molecular Weight173.62 g/mol
Exact Mass173.04
IUPAC Name5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine
SMILESCNC1=CC=C(F)C(Cl)=CC1
InChIInChI=1S/C8H9ClFN/c1-11-6-2-4-7(9)8(10)5-3-6/h3-5,11H,2H2,1H3
InChIKeyCZUCOMMIQHQJFB-UHFFFAOYSA-N
XLogP2.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.62
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine?
The IUPAC name of 5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine (CID 155329831) is 5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for 5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for 5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine is CNC1=CC=C(F)C(Cl)=CC1.
What is the InChIKey of 5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine?
The InChIKey is CZUCOMMIQHQJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN/c1-11-6-2-4-7(9)8(10)5-3-6/h3-5,11H,2H2,1H3.
What are the key properties of 5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine?
5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine has a molecular weight of 173.62 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-N-methylcyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 155329831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).