[(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium

C19H21ClFN2O+ — CID 8937784

IUPAC[(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
SMILESC[NH+](C)C[C@H](NC(=O)/C=C/c1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H20ClFN2O/c1-23(2)13-18(15-6-4-3-5-7-15)22-19(24)11-9-14-8-10-17(21)16(20)12-14/h3-12,18H,13H2,1-2H3,(H,22,24)/p+1/b11-9+/t18-/m0/s1
InChIKeyFPOMHWDZPWSCER-CKDFRHGISA-O
MW347.84 g/mol
LogP2.49
Rot. Bonds6

About [(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium

[(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium (PubChem CID 8937784) has the molecular formula C19H21ClFN2O+ and a molecular weight of 347.84 g/mol. Its IUPAC name is [(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
PubChem CID8937784
Molecular FormulaC19H21ClFN2O+
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name[(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
SMILESC[NH+](C)C[C@H](NC(=O)/C=C/c1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H20ClFN2O/c1-23(2)13-18(15-6-4-3-5-7-15)22-19(24)11-9-14-8-10-17(21)16(20)12-14/h3-12,18H,13H2,1-2H3,(H,22,24)/p+1/b11-9+/t18-/m0/s1
InChIKeyFPOMHWDZPWSCER-CKDFRHGISA-O
XLogP2.49
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium with MolForge

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Related Compounds

[(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937578
[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938341
methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 40938130
(2R)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041563
(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172411
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120
(E)-3-(3-chloro-4-fluorophenyl)-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9480110
(E)-3-(4-fluorophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 17327962
3-(3-chloro-4-fluorophenyl)-N-phenylmethoxyprop-2-enamide
CID 78906732
(E)-3-(4-fluorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016192

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The IUPAC name of [(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium (CID 8937784) is [(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The canonical SMILES for [(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium is C[NH+](C)C[C@H](NC(=O)/C=C/c1ccc(F)c(Cl)c1)c1ccccc1.
What is the InChIKey of [(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
The InChIKey is FPOMHWDZPWSCER-CKDFRHGISA-O. The full InChI is InChI=1S/C19H20ClFN2O/c1-23(2)13-18(15-6-4-3-5-7-15)22-19(24)11-9-14-8-10-17(21)16(20)12-14/h3-12,18H,13H2,1-2H3,(H,22,24)/p+1/b11-9+/t18-/m0/s1.
What are the key properties of [(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium?
[(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium has a molecular weight of 347.84 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8937784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).