2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine

C8H8ClF2N — CID 143241091

IUPAC2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine
SMILESCNC1=C(Cl)C(F)=C(F)C=CC1
InChIInChI=1S/C8H8ClF2N/c1-12-6-4-2-3-5(10)8(11)7(6)9/h2-3,12H,4H2,1H3
InChIKeyYNLHAPLKOUMZBC-UHFFFAOYSA-N
MW191.61 g/mol
LogP2.77
Rot. Bonds1

About 2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine

2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine (PubChem CID 143241091) has the molecular formula C8H8ClF2N and a molecular weight of 191.61 g/mol. Its IUPAC name is 2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine
PubChem CID143241091
Molecular FormulaC8H8ClF2N
Molecular Weight191.61 g/mol
Exact Mass191.03
IUPAC Name2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine
SMILESCNC1=C(Cl)C(F)=C(F)C=CC1
InChIInChI=1S/C8H8ClF2N/c1-12-6-4-2-3-5(10)8(11)7(6)9/h2-3,12H,4H2,1H3
InChIKeyYNLHAPLKOUMZBC-UHFFFAOYSA-N
XLogP2.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.61
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine?
The IUPAC name of 2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine (CID 143241091) is 2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for 2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for 2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine is CNC1=C(Cl)C(F)=C(F)C=CC1.
What is the InChIKey of 2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine?
The InChIKey is YNLHAPLKOUMZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2N/c1-12-6-4-2-3-5(10)8(11)7(6)9/h2-3,12H,4H2,1H3.
What are the key properties of 2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine?
2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine has a molecular weight of 191.61 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 143241091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).