N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

C18H25ClFN — CID 103041040

IUPACN-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2ccc(F)c(Cl)c2)CC2CCC1C2
InChIInChI=1S/C18H25ClFN/c1-2-7-21-12-18(10-13-3-5-15(18)8-13)11-14-4-6-17(20)16(19)9-14/h4,6,9,13,15,21H,2-3,5,7-8,10-12H2,1H3
InChIKeyAJQCFJDOJVZNCH-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.83
Rot. Bonds6

About N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (PubChem CID 103041040) has the molecular formula C18H25ClFN and a molecular weight of 309.86 g/mol. Its IUPAC name is N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
PubChem CID103041040
Molecular FormulaC18H25ClFN
Molecular Weight309.86 g/mol
Exact Mass309.17
IUPAC NameN-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2ccc(F)c(Cl)c2)CC2CCC1C2
InChIInChI=1S/C18H25ClFN/c1-2-7-21-12-18(10-13-3-5-15(18)8-13)11-14-4-6-17(20)16(19)9-14/h4,6,9,13,15,21H,2-3,5,7-8,10-12H2,1H3
InChIKeyAJQCFJDOJVZNCH-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.83
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-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (CID 103041040) is N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is CCCNCC1(Cc2ccc(F)c(Cl)c2)CC2CCC1C2.
What is the InChIKey of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The InChIKey is AJQCFJDOJVZNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN/c1-2-7-21-12-18(10-13-3-5-15(18)8-13)11-14-4-6-17(20)16(19)9-14/h4,6,9,13,15,21H,2-3,5,7-8,10-12H2,1H3.
What are the key properties of N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine has a molecular weight of 309.86 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chloro-4-fluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is sourced from PubChem (CID 103041040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).