1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine

C15H21F2N — CID 81025058

IUPAC1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine
SMILESCNCC1CCCCCC1c1ccc(F)cc1F
InChIInChI=1S/C15H21F2N/c1-18-10-11-5-3-2-4-6-13(11)14-8-7-12(16)9-15(14)17/h7-9,11,13,18H,2-6,10H2,1H3
InChIKeyZGLXMEZUJOEZKM-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.85
Rot. Bonds3

About 1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine

1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine (PubChem CID 81025058) has the molecular formula C15H21F2N and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine
PubChem CID81025058
Molecular FormulaC15H21F2N
Molecular Weight253.34 g/mol
Exact Mass253.16
IUPAC Name1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine
SMILESCNCC1CCCCCC1c1ccc(F)cc1F
InChIInChI=1S/C15H21F2N/c1-18-10-11-5-3-2-4-6-13(11)14-8-7-12(16)9-15(14)17/h7-9,11,13,18H,2-6,10H2,1H3
InChIKeyZGLXMEZUJOEZKM-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine (CID 81025058) is 1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine is CNCC1CCCCCC1c1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine?
The InChIKey is ZGLXMEZUJOEZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N/c1-18-10-11-5-3-2-4-6-13(11)14-8-7-12(16)9-15(14)17/h7-9,11,13,18H,2-6,10H2,1H3.
What are the key properties of 1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine?
1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine has a molecular weight of 253.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)cycloheptyl]-N-methylmethanamine is sourced from PubChem (CID 81025058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).