4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide

C18H16BrFN2O2 — CID 56514887

IUPAC4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide
SMILESN#CC(NC(=O)CCCOc1cccc(Br)c1)c1ccccc1F
InChIInChI=1S/C18H16BrFN2O2/c19-13-5-3-6-14(11-13)24-10-4-9-18(23)22-17(12-21)15-7-1-2-8-16(15)20/h1-3,5-8,11,17H,4,9-10H2,(H,22,23)
InChIKeyCEXPATVFFWCHFB-UHFFFAOYSA-N
MW391.24 g/mol
LogP4.13
Rot. Bonds7

About 4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide

4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide (PubChem CID 56514887) has the molecular formula C18H16BrFN2O2 and a molecular weight of 391.24 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide
PubChem CID56514887
Molecular FormulaC18H16BrFN2O2
Molecular Weight391.24 g/mol
Exact Mass390.04
IUPAC Name4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide
SMILESN#CC(NC(=O)CCCOc1cccc(Br)c1)c1ccccc1F
InChIInChI=1S/C18H16BrFN2O2/c19-13-5-3-6-14(11-13)24-10-4-9-18(23)22-17(12-21)15-7-1-2-8-16(15)20/h1-3,5-8,11,17H,4,9-10H2,(H,22,23)
InChIKeyCEXPATVFFWCHFB-UHFFFAOYSA-N
XLogP4.13
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(S)-cyano-(2-fluorophenyl)methyl]-3-propan-2-yloxypropanamide
CID 95617367
4-(3-bromophenoxy)-N-butan-2-ylbutanamide
CID 112759657
N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide
CID 51308711
4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide
CID 55878833
(2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide
CID 97057354
4-(3-bromophenoxy)-N-(2,3,4-trifluorophenyl)butanamide
CID 7958724
methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
CID 46483417
4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236
N'-[4-(3-bromophenoxy)butanoyl]benzohydrazide
CID 7969162
4-(3-bromophenoxy)-N-(2-methylphenyl)butanamide
CID 2086539
4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
CID 119301997
2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid
CID 78910189

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide?
The IUPAC name of 4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide (CID 56514887) is 4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide?
The canonical SMILES for 4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide is N#CC(NC(=O)CCCOc1cccc(Br)c1)c1ccccc1F.
What is the InChIKey of 4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide?
The InChIKey is CEXPATVFFWCHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O2/c19-13-5-3-6-14(11-13)24-10-4-9-18(23)22-17(12-21)15-7-1-2-8-16(15)20/h1-3,5-8,11,17H,4,9-10H2,(H,22,23).
What are the key properties of 4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide?
4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide has a molecular weight of 391.24 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 56514887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).