N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide

C12H13F2NO — CID 176981785

IUPACN-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C(F)F)ccc1CC
InChIInChI=1S/C12H13F2NO/c1-3-8-5-6-9(12(13)14)7-10(8)15-11(16)4-2/h4-7,12H,2-3H2,1H3,(H,15,16)
InChIKeyPJIOCDZTQFDIIA-UHFFFAOYSA-N
MW225.24 g/mol
LogP3.31
Rot. Bonds4

About N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide

N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide (PubChem CID 176981785) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide
PubChem CID176981785
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC NameN-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C(F)F)ccc1CC
InChIInChI=1S/C12H13F2NO/c1-3-8-5-6-9(12(13)14)7-10(8)15-11(16)4-2/h4-7,12H,2-3H2,1H3,(H,15,16)
InChIKeyPJIOCDZTQFDIIA-UHFFFAOYSA-N
XLogP3.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethyl)-1-ethyl-2-methylbenzene
CID 89190033
N-(2-butan-2-ylphenyl)prop-2-enamide
CID 60778016
(2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 167969559
1-[5-(difluoromethyl)-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-3-methylurea
CID 126515823
N-(2-propan-2-ylphenyl)prop-2-enamide
CID 23202677
N-[3-(fluoromethyl)-2-methylphenyl]prop-2-enamide
CID 122415346
N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide
CID 121322583
N-(2-ethyl-5-fluorophenyl)acetamide
CID 143900433
N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 43425771
N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 43616310
N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide
CID 137380915
N-(5-acetamido-2-ethylphenyl)-2-methylpropanamide
CID 110459878

Frequently Asked Questions

What is the IUPAC name of N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide?
The IUPAC name of N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide (CID 176981785) is N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(C(F)F)ccc1CC.
What is the InChIKey of N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide?
The InChIKey is PJIOCDZTQFDIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-3-8-5-6-9(12(13)14)7-10(8)15-11(16)4-2/h4-7,12H,2-3H2,1H3,(H,15,16).
What are the key properties of N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide?
N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide has a molecular weight of 225.24 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide is sourced from PubChem (CID 176981785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).