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

C19H22F3NO — CID 91679525

IUPACN-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C19H22F3NO/c1-11-4-15(2-3-16(11)23-17(24)19(20,21)22)18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,12-14H,5-10H2,1H3,(H,23,24)
InChIKeyXLEIYPIKSHSCCP-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.96
Rot. Bonds2

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

N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide (PubChem CID 91679525) has the molecular formula C19H22F3NO and a molecular weight of 337.39 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide
PubChem CID91679525
Molecular FormulaC19H22F3NO
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC NameN-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C19H22F3NO/c1-11-4-15(2-3-16(11)23-17(24)19(20,21)22)18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,12-14H,5-10H2,1H3,(H,23,24)
InChIKeyXLEIYPIKSHSCCP-UHFFFAOYSA-N
XLogP4.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[4-(1-adamantyl)-2-bromophenyl]-2,2,2-trifluoroacetamide
CID 91679526
N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide
CID 91679540
N-[4-(1-adamantyl)-2-methylphenyl]-4-nitrobenzamide
CID 4667136
2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 11163291
1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane
CID 86630166
N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide
CID 91679538
[5-(1-adamantyl)-2-methylphenyl]thiourea
CID 169359271
N-[2-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,2,2-trifluoroacetamide
CID 108933427
2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
CID 168607732
2,2,2-trifluoro-N-[4-(3-hydroxypropyl)-2-methylphenyl]acetamide
CID 88881817
N-(4,5-dichloro-2-methylphenyl)-2,2,2-trifluoroacetamide
CID 145284883
methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate
CID 142736361

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide (CID 91679525) is N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide is Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1NC(=O)C(F)(F)F.
What is the InChIKey of N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is XLEIYPIKSHSCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO/c1-11-4-15(2-3-16(11)23-17(24)19(20,21)22)18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,12-14H,5-10H2,1H3,(H,23,24).
What are the key properties of N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide?
N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 337.39 g/mol, XLogP of 4.96, 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-methylphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91679525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).