(Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide

C16H21BrFNO — CID 139256998

IUPAC(Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide
SMILESC/C(=C/c1cc(F)cc(Br)c1)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C16H21BrFNO/c1-10(2)19(11(3)4)16(20)12(5)6-13-7-14(17)9-15(18)8-13/h6-11H,1-5H3/b12-6-
InChIKeySUHJJVANXDGRIT-SDQBBNPISA-N
MW342.25 g/mol
LogP4.64
Rot. Bonds4

About (Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide

(Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide (PubChem CID 139256998) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is (Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide
PubChem CID139256998
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name(Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide
SMILESC/C(=C/c1cc(F)cc(Br)c1)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C16H21BrFNO/c1-10(2)19(11(3)4)16(20)12(5)6-13-7-14(17)9-15(18)8-13/h6-11H,1-5H3/b12-6-
InChIKeySUHJJVANXDGRIT-SDQBBNPISA-N
XLogP4.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(3-bromo-5-fluorophenyl)methylidene]-3-oxobutanoate
CID 172610200
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CID 131234600
N-(4-bromo-2,6-difluorophenyl)-N-propan-2-ylacetamide
CID 139271923
(3-bromo-5-fluorophenyl)-(4-propan-2-ylphenyl)methanone
CID 43625107
(E)-3-(3-bromo-5-fluorophenyl)but-2-enoic acid
CID 166092470
(E)-4-(3,5-dibromophenyl)but-3-en-2-one
CID 102304854
(E)-3-(3,5-difluorophenyl)-2-methylprop-2-enal
CID 122235585
3-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 43476832
2-[(3-bromo-5-fluorobenzoyl)-methylamino]propanoic acid
CID 55096580
(3-bromo-5-fluorophenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43248240
(3-bromo-5-fluorophenyl)methanimine
CID 146652124
(E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one
CID 103090935

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide (CID 139256998) is (Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide is C/C(=C/c1cc(F)cc(Br)c1)C(=O)N(C(C)C)C(C)C.
What is the InChIKey of (Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide?
The InChIKey is SUHJJVANXDGRIT-SDQBBNPISA-N. The full InChI is InChI=1S/C16H21BrFNO/c1-10(2)19(11(3)4)16(20)12(5)6-13-7-14(17)9-15(18)8-13/h6-11H,1-5H3/b12-6-.
What are the key properties of (Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide?
(Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide has a molecular weight of 342.25 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-5-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)prop-2-enamide is sourced from PubChem (CID 139256998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).