N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine

C18H27F2N — CID 65091642

IUPACN-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(NC(C)c2c(F)cccc2F)CC1
InChIInChI=1S/C18H27F2N/c1-3-6-14-7-4-8-15(12-11-14)21-13(2)18-16(19)9-5-10-17(18)20/h5,9-10,13-15,21H,3-4,6-8,11-12H2,1-2H3
InChIKeyMUMMEYABIQNQKA-UHFFFAOYSA-N
MW295.42 g/mol
LogP5.36
Rot. Bonds5

About N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine

N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine (PubChem CID 65091642) has the molecular formula C18H27F2N and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine
PubChem CID65091642
Molecular FormulaC18H27F2N
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC NameN-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(NC(C)c2c(F)cccc2F)CC1
InChIInChI=1S/C18H27F2N/c1-3-6-14-7-4-8-15(12-11-14)21-13(2)18-16(19)9-5-10-17(18)20/h5,9-10,13-15,21H,3-4,6-8,11-12H2,1-2H3
InChIKeyMUMMEYABIQNQKA-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine?
The IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine (CID 65091642) is N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine?
The canonical SMILES for N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine is CCCC1CCCC(NC(C)c2c(F)cccc2F)CC1.
What is the InChIKey of N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine?
The InChIKey is MUMMEYABIQNQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N/c1-3-6-14-7-4-8-15(12-11-14)21-13(2)18-16(19)9-5-10-17(18)20/h5,9-10,13-15,21H,3-4,6-8,11-12H2,1-2H3.
What are the key properties of N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine?
N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine has a molecular weight of 295.42 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine is sourced from PubChem (CID 65091642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).