N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide

C18H19BrF3NO — CID 91679526

IUPACN-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1Br)C(F)(F)F
InChIInChI=1S/C18H19BrF3NO/c19-14-6-13(1-2-15(14)23-16(24)18(20,21)22)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,23,24)
InChIKeyVSTCXUIIGJLCFJ-UHFFFAOYSA-N
MW402.25 g/mol
LogP5.42
Rot. Bonds2

About N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide

N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide (PubChem CID 91679526) has the molecular formula C18H19BrF3NO and a molecular weight of 402.25 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide
PubChem CID91679526
Molecular FormulaC18H19BrF3NO
Molecular Weight402.25 g/mol
Exact Mass401.06
IUPAC NameN-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1Br)C(F)(F)F
InChIInChI=1S/C18H19BrF3NO/c19-14-6-13(1-2-15(14)23-16(24)18(20,21)22)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,23,24)
InChIKeyVSTCXUIIGJLCFJ-UHFFFAOYSA-N
XLogP5.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.25
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide (CID 91679526) is N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide is O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1Br)C(F)(F)F.
What is the InChIKey of N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide?
The InChIKey is VSTCXUIIGJLCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3NO/c19-14-6-13(1-2-15(14)23-16(24)18(20,21)22)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,23,24).
What are the key properties of N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide?
N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide has a molecular weight of 402.25 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91679526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).