N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide

C18H13F2NO2 — CID 175356553

IUPACN-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)C=Cc2c(F)cccc2F)cc1
InChIInChI=1S/C18H13F2NO2/c1-2-18(23)21-13-8-6-12(7-9-13)17(22)11-10-14-15(19)4-3-5-16(14)20/h2-11H,1H2,(H,21,23)
InChIKeyZIVVYWNQNWAELJ-UHFFFAOYSA-N
MW313.30 g/mol
LogP3.99
Rot. Bonds5

About N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide

N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide (PubChem CID 175356553) has the molecular formula C18H13F2NO2 and a molecular weight of 313.30 g/mol. Its IUPAC name is N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
PubChem CID175356553
Molecular FormulaC18H13F2NO2
Molecular Weight313.30 g/mol
Exact Mass313.09
IUPAC NameN-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)C=Cc2c(F)cccc2F)cc1
InChIInChI=1S/C18H13F2NO2/c1-2-18(23)21-13-8-6-12(7-9-13)17(22)11-10-14-15(19)4-3-5-16(14)20/h2-11H,1H2,(H,21,23)
InChIKeyZIVVYWNQNWAELJ-UHFFFAOYSA-N
XLogP3.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]prop-2-enamide
CID 101136088
N-[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 175134350
(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 121234286
(E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 7967102
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile
CID 17469018
N-[4-[(E)-3-[2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide
CID 175132490
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033
3-(2-chloro-6-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 898451
[amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium
CID 137274434
4-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 6212939
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22786896

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide (CID 175356553) is N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)C=Cc2c(F)cccc2F)cc1.
What is the InChIKey of N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide?
The InChIKey is ZIVVYWNQNWAELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO2/c1-2-18(23)21-13-8-6-12(7-9-13)17(22)11-10-14-15(19)4-3-5-16(14)20/h2-11H,1H2,(H,21,23).
What are the key properties of N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide?
N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide has a molecular weight of 313.30 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 175356553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).