(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide

C21H17BrFNO — CID 20744216

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1cc(Br)ccc1F)c1ccc2ccccc2c1
InChIInChI=1S/C21H17BrFNO/c1-14(16-7-6-15-4-2-3-5-17(15)12-16)24-21(25)11-8-18-13-19(22)9-10-20(18)23/h2-14H,1H3,(H,24,25)/b11-8+/t14-/m0/s1
InChIKeyAVRBOPWQXQQPIB-ZHZWZMEUSA-N
MW398.28 g/mol
LogP5.63
Rot. Bonds4

About (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide (PubChem CID 20744216) has the molecular formula C21H17BrFNO and a molecular weight of 398.28 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide
PubChem CID20744216
Molecular FormulaC21H17BrFNO
Molecular Weight398.28 g/mol
Exact Mass397.05
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1cc(Br)ccc1F)c1ccc2ccccc2c1
InChIInChI=1S/C21H17BrFNO/c1-14(16-7-6-15-4-2-3-5-17(15)12-16)24-21(25)11-8-18-13-19(22)9-10-20(18)23/h2-14H,1H3,(H,24,25)/b11-8+/t14-/m0/s1
InChIKeyAVRBOPWQXQQPIB-ZHZWZMEUSA-N
XLogP5.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.28
LogP ≤ 55.63
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

N-(1-(3-bromobenzyl)piperidin-4-yl)-2-naphthamide
CID 16725931
N-(1-(3-bromobenzyl)piperidin-4-yl)-1-naphthamide
CID 44431465
(E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 15983822
2-bromo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 2937037
3-(3-bromophenyl)-N-(1-phenylpropyl)acrylamide
CID 5717543
(E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-phenylprop-2-enamide
CID 15983824
N-(1-((6-fluoronaphthalen-2-yl)methyl)piperidin-4-yl)cinnamamide
CID 44452198
4-bromo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 2947526
N-[1-(3-bromophenyl)-3-naphthalen-2-yl-3-oxopropyl]acetamide
CID 53494860
N-[1-(3-bromophenyl)-3-naphthalen-1-yl-3-oxopropyl]acetamide
CID 56658239
Btg 502
CID 6438819
2-Propenamide, N-[(1R)-1-(1-naphthalenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-, (2E)-
CID 24854937

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide (CID 20744216) is (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide is C[C@H](NC(=O)/C=C/c1cc(Br)ccc1F)c1ccc2ccccc2c1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide?
The InChIKey is AVRBOPWQXQQPIB-ZHZWZMEUSA-N. The full InChI is InChI=1S/C21H17BrFNO/c1-14(16-7-6-15-4-2-3-5-17(15)12-16)24-21(25)11-8-18-13-19(22)9-10-20(18)23/h2-14H,1H3,(H,24,25)/b11-8+/t14-/m0/s1.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide has a molecular weight of 398.28 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide is sourced from PubChem (CID 20744216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).