N-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

C25H27ClF3N — CID 15981922

IUPACN-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESFC(F)(F)c1ccc(CNCC23CC4CC(C2)CC(c2ccc(Cl)cc2)(C4)C3)cc1
InChIInChI=1S/C25H27ClF3N/c26-22-7-5-20(6-8-22)24-12-18-9-19(13-24)11-23(10-18,15-24)16-30-14-17-1-3-21(4-2-17)25(27,28)29/h1-8,18-19,30H,9-16H2
InChIKeyHAMAMRMPKSFYJL-UHFFFAOYSA-N
MW433.95 g/mol
LogP6.99
Rot. Bonds5

About N-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

N-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 15981922) has the molecular formula C25H27ClF3N and a molecular weight of 433.95 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID15981922
Molecular FormulaC25H27ClF3N
Molecular Weight433.95 g/mol
Exact Mass433.18
IUPAC NameN-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESFC(F)(F)c1ccc(CNCC23CC4CC(C2)CC(c2ccc(Cl)cc2)(C4)C3)cc1
InChIInChI=1S/C25H27ClF3N/c26-22-7-5-20(6-8-22)24-12-18-9-19(13-24)11-23(10-18,15-24)16-30-14-17-1-3-21(4-2-17)25(27,28)29/h1-8,18-19,30H,9-16H2
InChIKeyHAMAMRMPKSFYJL-UHFFFAOYSA-N
XLogP6.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.95
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (CID 15981922) is N-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is FC(F)(F)c1ccc(CNCC23CC4CC(C2)CC(c2ccc(Cl)cc2)(C4)C3)cc1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is HAMAMRMPKSFYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N/c26-22-7-5-20(6-8-22)24-12-18-9-19(13-24)11-23(10-18,15-24)16-30-14-17-1-3-21(4-2-17)25(27,28)29/h1-8,18-19,30H,9-16H2.
What are the key properties of N-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
N-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 433.95 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 15981922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).