(E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide

C13H14BrF2NO2 — CID 107483019

IUPAC(E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)N(CCO)CC(F)F
InChIInChI=1S/C13H14BrF2NO2/c14-11-4-1-10(2-5-11)3-6-13(19)17(7-8-18)9-12(15)16/h1-6,12,18H,7-9H2/b6-3+
InChIKeyHNQSVPRZQQVCHP-ZZXKWVIFSA-N
MW334.16 g/mol
LogP2.55
Rot. Bonds6

About (E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide

(E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide (PubChem CID 107483019) has the molecular formula C13H14BrF2NO2 and a molecular weight of 334.16 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
PubChem CID107483019
Molecular FormulaC13H14BrF2NO2
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Name(E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)N(CCO)CC(F)F
InChIInChI=1S/C13H14BrF2NO2/c14-11-4-1-10(2-5-11)3-6-13(19)17(7-8-18)9-12(15)16/h1-6,12,18H,7-9H2/b6-3+
InChIKeyHNQSVPRZQQVCHP-ZZXKWVIFSA-N
XLogP2.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.55
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

3-(4-bromophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61233441
(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 107483298
(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 107483217
(E)-3-(2-chloro-6-fluorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 107482944
3-[4-(dimethylamino)phenyl]-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61234524
3-(4-cyanophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61233426
1-(4-bromophenyl)-5-hydroxypent-1-en-3-one
CID 175031144
1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
CID 5127600
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
CID 107482645
2-[(4-bromophenyl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107484838
N,N-bis(3-hydroxypropyl)-3-phenylprop-2-enamide
CID 176654258
2-bromo-N-(2,2-difluoroethyl)-6-fluoro-N-(2-hydroxyethyl)benzamide
CID 107479991

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide (CID 107483019) is (E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)N(CCO)CC(F)F.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide?
The InChIKey is HNQSVPRZQQVCHP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H14BrF2NO2/c14-11-4-1-10(2-5-11)3-6-13(19)17(7-8-18)9-12(15)16/h1-6,12,18H,7-9H2/b6-3+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide?
(E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide has a molecular weight of 334.16 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 107483019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).