4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide

C12H11F2NO3 — CID 18109915

IUPAC4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C12H11F2NO3/c1-3-6-15-11(16)8-4-5-9(18-12(13)14)10(7-8)17-2/h1,4-5,7,12H,6H2,2H3,(H,15,16)
InChIKeyKXKDQJABUQSNCF-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.66
Rot. Bonds5

About 4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide

4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide (PubChem CID 18109915) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide
PubChem CID18109915
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C12H11F2NO3/c1-3-6-15-11(16)8-4-5-9(18-12(13)14)10(7-8)17-2/h1,4-5,7,12H,6H2,2H3,(H,15,16)
InChIKeyKXKDQJABUQSNCF-UHFFFAOYSA-N
XLogP1.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 78783270
4-(difluoromethoxy)-3-methoxy-N-propylbenzamide
CID 78768368
3-ethoxy-4-methoxy-N-prop-2-ynylbenzamide
CID 18109976
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
4-(difluoromethoxy)-N-[(2R)-2-(ethylamino)propyl]-3-methoxybenzamide
CID 120654617
4-(difluoromethoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethoxybenzamide
CID 9261772
4-(difluoromethoxy)-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-3-methoxybenzamide
CID 31553535
N-(2-aminoethyl)-3-(difluoromethoxy)-4-methoxybenzamide
CID 119383172
4-(difluoromethoxy)-3-methoxy-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 35515205
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methoxy-4-methylbenzamide
CID 8528927
N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 32773874
N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 2171958

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide?
The IUPAC name of 4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide (CID 18109915) is 4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of 4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide?
The InChIKey is KXKDQJABUQSNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-3-6-15-11(16)8-4-5-9(18-12(13)14)10(7-8)17-2/h1,4-5,7,12H,6H2,2H3,(H,15,16).
What are the key properties of 4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide?
4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide has a molecular weight of 255.22 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide is sourced from PubChem (CID 18109915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).