N-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C17H20F3NO2 — CID 162687901

IUPACN-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)C(OCCCCC(F)(F)F)CC2
InChIInChI=1S/C17H20F3NO2/c1-2-16(22)21-13-7-5-12-6-8-15(14(12)11-13)23-10-4-3-9-17(18,19)20/h2,5,7,11,15H,1,3-4,6,8-10H2,(H,21,22)
InChIKeyNNGNSICZXITLTD-UHFFFAOYSA-N
MW327.35 g/mol
LogP4.55
Rot. Bonds7

About N-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

N-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 162687901) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is N-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
PubChem CID162687901
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC NameN-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)C(OCCCCC(F)(F)F)CC2
InChIInChI=1S/C17H20F3NO2/c1-2-16(22)21-13-7-5-12-6-8-15(14(12)11-13)23-10-4-3-9-17(18,19)20/h2,5,7,11,15H,1,3-4,6,8-10H2,(H,21,22)
InChIKeyNNGNSICZXITLTD-UHFFFAOYSA-N
XLogP4.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 162687872
N-[3-(1,2,3-trifluoropropoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 175411868
N-[1-[3-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 162687895
N-[(1R)-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 162687862
N-[1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 162687923
N-[(1R)-1-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 162688006
N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
N-methyl-2-(4,4,4-trifluorobutoxy)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 82788201
N-[2-hydroxy-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 175411837
N-cyclopropyl-3-(prop-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 167874796
N-[3-[2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421738
N-(3,4-diethoxyphenyl)prop-2-enamide
CID 43616319

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The IUPAC name of N-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 162687901) is N-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.
What is the SMILES notation for N-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The canonical SMILES for N-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)C(OCCCCC(F)(F)F)CC2.
What is the InChIKey of N-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
The InChIKey is NNGNSICZXITLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-2-16(22)21-13-7-5-12-6-8-15(14(12)11-13)23-10-4-3-9-17(18,19)20/h2,5,7,11,15H,1,3-4,6,8-10H2,(H,21,22).
What are the key properties of N-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?
N-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 327.35 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,5,5-trifluoropentoxy)-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 162687901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).