2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

C16H18F2N2 — CID 83208027

IUPAC2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESNC1CCCCc2cn(Cc3ccc(F)cc3F)cc21
InChIInChI=1S/C16H18F2N2/c17-13-6-5-12(15(18)7-13)9-20-8-11-3-1-2-4-16(19)14(11)10-20/h5-8,10,16H,1-4,9,19H2
InChIKeyZLWASJJTHMSSKD-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.54
Rot. Bonds2

About 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 83208027) has the molecular formula C16H18F2N2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID83208027
Molecular FormulaC16H18F2N2
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESNC1CCCCc2cn(Cc3ccc(F)cc3F)cc21
InChIInChI=1S/C16H18F2N2/c17-13-6-5-12(15(18)7-13)9-20-8-11-3-1-2-4-16(19)14(11)10-20/h5-8,10,16H,1-4,9,19H2
InChIKeyZLWASJJTHMSSKD-UHFFFAOYSA-N
XLogP3.54
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 83208027) is 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is NC1CCCCc2cn(Cc3ccc(F)cc3F)cc21.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is ZLWASJJTHMSSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2/c17-13-6-5-12(15(18)7-13)9-20-8-11-3-1-2-4-16(19)14(11)10-20/h5-8,10,16H,1-4,9,19H2.
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 276.33 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 83208027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).