2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide

C22H30F3NO2 — CID 87082202

IUPAC2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide
SMILESCC(C)CC(O)(C#Cc1cccc(CCCNC(=O)C(F)(F)F)c1)CC(C)C
InChIInChI=1S/C22H30F3NO2/c1-16(2)14-21(28,15-17(3)4)11-10-19-8-5-7-18(13-19)9-6-12-26-20(27)22(23,24)25/h5,7-8,13,16-17,28H,6,9,12,14-15H2,1-4H3,(H,26,27)
InChIKeyFUUVZNZZRGBVKG-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.47
Rot. Bonds8

About 2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide

2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide (PubChem CID 87082202) has the molecular formula C22H30F3NO2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide
PubChem CID87082202
Molecular FormulaC22H30F3NO2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide
SMILESCC(C)CC(O)(C#Cc1cccc(CCCNC(=O)C(F)(F)F)c1)CC(C)C
InChIInChI=1S/C22H30F3NO2/c1-16(2)14-21(28,15-17(3)4)11-10-19-8-5-7-18(13-19)9-6-12-26-20(27)22(23,24)25/h5,7-8,13,16-17,28H,6,9,12,14-15H2,1-4H3,(H,26,27)
InChIKeyFUUVZNZZRGBVKG-UHFFFAOYSA-N
XLogP4.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[3-[3-(3-hydroxyoct-1-ynyl)phenyl]propyl]acetamide
CID 76624638
2,2,2-trifluoro-N-[3-[3-(3-hydroxyhex-1-enyl)phenyl]propyl]acetamide
CID 91068402
2,2,2-trifluoro-N-[3-[3-[(1-hydroxycyclohexyl)methylamino]phenyl]propyl]acetamide
CID 87344500
2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide
CID 144683817
2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide
CID 87082531
N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide
CID 68852624
tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate
CID 66628868
N-[2-(3-aminophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 58723639
2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol
CID 144683816
N-[2-(3-aminophenyl)ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 86611680
3-(3-methoxyphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide
CID 108934905
N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid
CID 142350928

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide (CID 87082202) is 2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide is CC(C)CC(O)(C#Cc1cccc(CCCNC(=O)C(F)(F)F)c1)CC(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide?
The InChIKey is FUUVZNZZRGBVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NO2/c1-16(2)14-21(28,15-17(3)4)11-10-19-8-5-7-18(13-19)9-6-12-26-20(27)22(23,24)25/h5,7-8,13,16-17,28H,6,9,12,14-15H2,1-4H3,(H,26,27).
What are the key properties of 2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide?
2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide has a molecular weight of 397.48 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide is sourced from PubChem (CID 87082202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).