4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide

C14H15BrFNO2 — CID 90574526

IUPAC4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide
SMILESO=C(CCCBr)NCC#CCOc1ccccc1F
InChIInChI=1S/C14H15BrFNO2/c15-9-5-8-14(18)17-10-3-4-11-19-13-7-2-1-6-12(13)16/h1-2,6-7H,5,8-11H2,(H,17,18)
InChIKeyNXOMRMFFJJQVKO-UHFFFAOYSA-N
MW328.18 g/mol
LogP2.50
Rot. Bonds6

About 4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide

4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide (PubChem CID 90574526) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is 4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide.

Molecular Properties

Compound Name4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide
PubChem CID90574526
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC Name4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide
SMILESO=C(CCCBr)NCC#CCOc1ccccc1F
InChIInChI=1S/C14H15BrFNO2/c15-9-5-8-14(18)17-10-3-4-11-19-13-7-2-1-6-12(13)16/h1-2,6-7H,5,8-11H2,(H,17,18)
InChIKeyNXOMRMFFJJQVKO-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide
CID 90578167
N-[4-(2,4-difluorophenoxy)but-2-ynyl]pentanamide
CID 90577630
N-[2-[4-(2-fluorophenoxy)but-2-ynylamino]-2-oxoethyl]benzamide
CID 90574329
N-[4-(2-fluorophenoxy)but-2-ynyl]-2,2-dimethylpropanamide
CID 90574385
4-(2-fluorophenoxy)-N-prop-2-ynylbutanamide
CID 60550880
N-[4-(2-methoxyphenoxy)but-2-ynyl]pentanamide
CID 90575522
3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577651
N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide
CID 90575257
N-[4-(2-methoxyphenoxy)but-2-ynyl]pent-4-enamide
CID 71802876
1-[4-(2-fluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
CID 90574611
2-[4-(2-fluorophenoxy)butanoylamino]acetic acid
CID 110466152
4-(2-fluorophenoxy)-N-(2-hydroxypropyl)butanamide
CID 110466153

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide?
The IUPAC name of 4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide (CID 90574526) is 4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide.
What is the SMILES notation for 4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide?
The canonical SMILES for 4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide is O=C(CCCBr)NCC#CCOc1ccccc1F.
What is the InChIKey of 4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide?
The InChIKey is NXOMRMFFJJQVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO2/c15-9-5-8-14(18)17-10-3-4-11-19-13-7-2-1-6-12(13)16/h1-2,6-7H,5,8-11H2,(H,17,18).
What are the key properties of 4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide?
4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide has a molecular weight of 328.18 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(2-fluorophenoxy)but-2-ynyl]butanamide is sourced from PubChem (CID 90574526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).