3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide

C14H16FNO2 — CID 78970638

IUPAC3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CCC)C(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C14H16FNO2/c1-4-8-16(9-5-2)14(17)11-6-7-13(18-3)12(15)10-11/h1,6-7,10H,5,8-9H2,2-3H3
InChIKeyXSSKMVQRVNVYCR-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.32
Rot. Bonds5

About 3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide

3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide (PubChem CID 78970638) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide
PubChem CID78970638
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CCC)C(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C14H16FNO2/c1-4-8-16(9-5-2)14(17)11-6-7-13(18-3)12(15)10-11/h1,6-7,10H,5,8-9H2,2-3H3
InChIKeyXSSKMVQRVNVYCR-UHFFFAOYSA-N
XLogP2.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methoxy-N,N-dipropylbenzamide
CID 86906434
N-(cyclopropylmethyl)-3-fluoro-4-methoxy-N-prop-2-ynylbenzamide
CID 115532616
3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid
CID 54898966
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-3-fluoro-4-methoxybenzamide
CID 55131775
3-fluoro-4-methoxy-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propylbenzamide
CID 69142014
4-fluoro-2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 112702540
N-(2-chloroethyl)-3-fluoro-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492036
3,4-diethoxy-N-ethyl-N-prop-2-ynylbenzamide
CID 78970389
N-(3-aminopropyl)-3-fluoro-4-methoxy-N-methylbenzamide
CID 55130619
3-bromo-N-ethyl-4-methoxy-N-propylbenzamide
CID 60738275
N,N-diethyl-2-(3-fluoro-4-methoxyphenyl)-2-oxoacetamide
CID 94270213
4-amino-3-methoxy-N,N-dipropylbenzamide
CID 104782274

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide?
The IUPAC name of 3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide (CID 78970638) is 3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide is C#CCN(CCC)C(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of 3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide?
The InChIKey is XSSKMVQRVNVYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-4-8-16(9-5-2)14(17)11-6-7-13(18-3)12(15)10-11/h1,6-7,10H,5,8-9H2,2-3H3.
What are the key properties of 3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide?
3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide has a molecular weight of 249.28 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 78970638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).