N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide

C16H17F2NO2 — CID 166419955

IUPACN-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cc(F)ccc1F)[C@@H]1C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H17F2NO2/c1-2-16(20)19(14-8-12-4-6-15(14)21-12)9-10-7-11(17)3-5-13(10)18/h2-3,5,7,12,14-15H,1,4,6,8-9H2/t12-,14+,15+/m0/s1
InChIKeyKDTATXLAWAJKOE-NWANDNLSSA-N
MW293.31 g/mol
LogP2.80
Rot. Bonds4

About N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide

N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide (PubChem CID 166419955) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide
PubChem CID166419955
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC NameN-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cc(F)ccc1F)[C@@H]1C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H17F2NO2/c1-2-16(20)19(14-8-12-4-6-15(14)21-12)9-10-7-11(17)3-5-13(10)18/h2-3,5,7,12,14-15H,1,4,6,8-9H2/t12-,14+,15+/m0/s1
InChIKeyKDTATXLAWAJKOE-NWANDNLSSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-N-(1-propanoylpyrrolidin-3-yl)prop-2-enamide
CID 166418456
4-fluoro-3-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoic acid
CID 107453125
N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 79286156
(2-chloro-5-fluorophenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
CID 105394244
3-[(2,5-difluorophenyl)methyl]-8-oxabicyclo[3.2.1]octan-3-ol
CID 171961687
2-bromo-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]acetamide
CID 63679516
N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide
CID 166431573
2-(2,5-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 65402969
4-amino-N-cyclopentyl-N-[(2,5-difluorophenyl)methyl]pentanamide;hydrochloride
CID 120563897
2-[[2-(2,5-difluorophenyl)acetyl]-(oxan-4-yl)amino]acetic acid
CID 119211258
1-cyclopropyl-3-(2,5-difluorophenyl)propan-1-one
CID 63351882
1-cyclopropyl-3-[(2,5-difluorophenyl)methyl]-1-(2-hydroxyethyl)urea
CID 111104348

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide (CID 166419955) is N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide is C=CC(=O)N(Cc1cc(F)ccc1F)[C@@H]1C[C@@H]2CC[C@H]1O2.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide?
The InChIKey is KDTATXLAWAJKOE-NWANDNLSSA-N. The full InChI is InChI=1S/C16H17F2NO2/c1-2-16(20)19(14-8-12-4-6-15(14)21-12)9-10-7-11(17)3-5-13(10)18/h2-3,5,7,12,14-15H,1,4,6,8-9H2/t12-,14+,15+/m0/s1.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide?
N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide has a molecular weight of 293.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide is sourced from PubChem (CID 166419955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).