6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide

C15H22F2N2O2 — CID 166415712

IUPAC6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide
SMILESC=CC(=O)NCCNC(=O)C12CCCC1CC(F)(F)CC2
InChIInChI=1S/C15H22F2N2O2/c1-2-12(20)18-8-9-19-13(21)14-5-3-4-11(14)10-15(16,17)7-6-14/h2,11H,1,3-10H2,(H,18,20)(H,19,21)
InChIKeyIJOXDBURTGXFHP-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.01
Rot. Bonds5

About 6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide

6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide (PubChem CID 166415712) has the molecular formula C15H22F2N2O2 and a molecular weight of 300.35 g/mol. Its IUPAC name is 6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide.

Molecular Properties

Compound Name6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide
PubChem CID166415712
Molecular FormulaC15H22F2N2O2
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide
SMILESC=CC(=O)NCCNC(=O)C12CCCC1CC(F)(F)CC2
InChIInChI=1S/C15H22F2N2O2/c1-2-12(20)18-8-9-19-13(21)14-5-3-4-11(14)10-15(16,17)7-6-14/h2,11H,1,3-10H2,(H,18,20)(H,19,21)
InChIKeyIJOXDBURTGXFHP-UHFFFAOYSA-N
XLogP2.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
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

2,2-difluoro-N-[2-(prop-2-enoylamino)ethyl]cyclohexane-1-carboxamide
CID 154832544
N-[(3,3-difluorocyclobutyl)methyl]prop-2-enamide
CID 127004862
N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide
CID 166405390
(3aS,6aS)-N-propyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3a-carboxamide
CID 130610210
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
(1S)-N-buta-1,3-dien-2-yl-3,3-difluorocyclohexane-1-carboxamide
CID 177192865
N-(3-cyclohexylpropyl)prop-2-enamide
CID 59687537
trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium
CID 174542522
N-[2-[(1S,2R)-2-hydroxycyclohexyl]ethyl]prop-2-enamide
CID 166415844
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide
CID 164654286
3,3-difluoro-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 130487789

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide?
The IUPAC name of 6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide (CID 166415712) is 6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide.
What is the SMILES notation for 6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide?
The canonical SMILES for 6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide is C=CC(=O)NCCNC(=O)C12CCCC1CC(F)(F)CC2.
What is the InChIKey of 6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide?
The InChIKey is IJOXDBURTGXFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O2/c1-2-12(20)18-8-9-19-13(21)14-5-3-4-11(14)10-15(16,17)7-6-14/h2,11H,1,3-10H2,(H,18,20)(H,19,21).
What are the key properties of 6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide?
6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide has a molecular weight of 300.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-N-[2-(prop-2-enoylamino)ethyl]-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxamide is sourced from PubChem (CID 166415712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).