2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide

C14H19BrFNO2 — CID 43701042

IUPAC2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide
SMILESCOc1ccc(F)cc1C(C)NC(=O)C(Br)C(C)C
InChIInChI=1S/C14H19BrFNO2/c1-8(2)13(15)14(18)17-9(3)11-7-10(16)5-6-12(11)19-4/h5-9,13H,1-4H3,(H,17,18)
InChIKeyMOQNPFNINCRCMJ-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.43
Rot. Bonds5

About 2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide

2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide (PubChem CID 43701042) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is 2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide
PubChem CID43701042
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Name2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide
SMILESCOc1ccc(F)cc1C(C)NC(=O)C(Br)C(C)C
InChIInChI=1S/C14H19BrFNO2/c1-8(2)13(15)14(18)17-9(3)11-7-10(16)5-6-12(11)19-4/h5-9,13H,1-4H3,(H,17,18)
InChIKeyMOQNPFNINCRCMJ-UHFFFAOYSA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119292617
2-chloro-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]acetamide
CID 43701037
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]benzamide
CID 60794723
2-fluoro-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]benzamide
CID 60794579
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 75449989
5-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]furan-2-carboxamide
CID 60794862
2-bromo-3-methyl-N-[1-(2-propan-2-yloxyphenyl)ethyl]butanamide
CID 43701721
6-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 66463904
2-bromo-N-[(1R)-1-(2-methoxyphenyl)ethyl]propanamide
CID 107905549
2-amino-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120787967
2-(1-aminocyclobutyl)-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]acetamide
CID 79853728
6-fluoro-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 115497321

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide (CID 43701042) is 2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide is COc1ccc(F)cc1C(C)NC(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide?
The InChIKey is MOQNPFNINCRCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-8(2)13(15)14(18)17-9(3)11-7-10(16)5-6-12(11)19-4/h5-9,13H,1-4H3,(H,17,18).
What are the key properties of 2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide?
2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide has a molecular weight of 332.21 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 43701042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).