2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide

C12H13FN2O2 — CID 114777679

IUPAC2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide
SMILESCOc1ccc(C#CCNC(=O)CN)cc1F
InChIInChI=1S/C12H13FN2O2/c1-17-11-5-4-9(7-10(11)13)3-2-6-15-12(16)8-14/h4-5,7H,6,8,14H2,1H3,(H,15,16)
InChIKeyCXYKMNOHOCMLQX-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.26
Rot. Bonds3

About 2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide

2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide (PubChem CID 114777679) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide
PubChem CID114777679
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide
SMILESCOc1ccc(C#CCNC(=O)CN)cc1F
InChIInChI=1S/C12H13FN2O2/c1-17-11-5-4-9(7-10(11)13)3-2-6-15-12(16)8-14/h4-5,7H,6,8,14H2,1H3,(H,15,16)
InChIKeyCXYKMNOHOCMLQX-UHFFFAOYSA-N
XLogP0.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775
2-(3,4-dimethoxyphenyl)-N-[3-(4-fluorophenyl)prop-2-ynyl]acetamide
CID 90548184
5-(3-fluoro-4-methoxyphenyl)pent-4-yn-2-ol
CID 146003400
2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 114777631
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685
2-amino-N-[3-(4-chloro-2-fluorophenyl)prop-2-ynyl]acetamide
CID 114777744
2-amino-N-[(5-fluoro-2-methoxyphenyl)methyl]acetamide
CID 82126824
2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide
CID 90548144
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate
CID 175729452
N-(2-aminoethyl)-3-fluoro-4-methoxybenzamide;hydrochloride
CID 119383983

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide?
The IUPAC name of 2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide (CID 114777679) is 2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide.
What is the SMILES notation for 2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide?
The canonical SMILES for 2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide is COc1ccc(C#CCNC(=O)CN)cc1F.
What is the InChIKey of 2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide?
The InChIKey is CXYKMNOHOCMLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-17-11-5-4-9(7-10(11)13)3-2-6-15-12(16)8-14/h4-5,7H,6,8,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide?
2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide has a molecular weight of 236.25 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide is sourced from PubChem (CID 114777679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).