N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

C18H25F2N — CID 114933522

IUPACN-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2c(F)cccc2F)CC2CCC1C2
InChIInChI=1S/C18H25F2N/c1-2-8-21-12-18(10-13-6-7-14(18)9-13)11-15-16(19)4-3-5-17(15)20/h3-5,13-14,21H,2,6-12H2,1H3
InChIKeyBCRNCEHKDJKBOD-UHFFFAOYSA-N
MW293.40 g/mol
LogP4.31
Rot. Bonds6

About N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (PubChem CID 114933522) has the molecular formula C18H25F2N and a molecular weight of 293.40 g/mol. Its IUPAC name is N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
PubChem CID114933522
Molecular FormulaC18H25F2N
Molecular Weight293.40 g/mol
Exact Mass293.20
IUPAC NameN-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2c(F)cccc2F)CC2CCC1C2
InChIInChI=1S/C18H25F2N/c1-2-8-21-12-18(10-13-6-7-14(18)9-13)11-15-16(19)4-3-5-17(15)20/h3-5,13-14,21H,2,6-12H2,1H3
InChIKeyBCRNCEHKDJKBOD-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (CID 114933522) is N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is CCCNCC1(Cc2c(F)cccc2F)CC2CCC1C2.
What is the InChIKey of N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The InChIKey is BCRNCEHKDJKBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N/c1-2-8-21-12-18(10-13-6-7-14(18)9-13)11-15-16(19)4-3-5-17(15)20/h3-5,13-14,21H,2,6-12H2,1H3.
What are the key properties of N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine has a molecular weight of 293.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is sourced from PubChem (CID 114933522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).