N,N-diethyl-4-ethynyl-3-fluorobenzamide

C13H14FNO — CID 154814888

IUPACN,N-diethyl-4-ethynyl-3-fluorobenzamide
SMILESC#Cc1ccc(C(=O)N(CC)CC)cc1F
InChIInChI=1S/C13H14FNO/c1-4-10-7-8-11(9-12(10)14)13(16)15(5-2)6-3/h1,7-9H,5-6H2,2-3H3
InChIKeyHVXGMHPWENVOOP-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.29
Rot. Bonds3

About N,N-diethyl-4-ethynyl-3-fluorobenzamide

N,N-diethyl-4-ethynyl-3-fluorobenzamide (PubChem CID 154814888) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is N,N-diethyl-4-ethynyl-3-fluorobenzamide.

Molecular Properties

Compound NameN,N-diethyl-4-ethynyl-3-fluorobenzamide
PubChem CID154814888
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC NameN,N-diethyl-4-ethynyl-3-fluorobenzamide
SMILESC#Cc1ccc(C(=O)N(CC)CC)cc1F
InChIInChI=1S/C13H14FNO/c1-4-10-7-8-11(9-12(10)14)13(16)15(5-2)6-3/h1,7-9H,5-6H2,2-3H3
InChIKeyHVXGMHPWENVOOP-UHFFFAOYSA-N
XLogP2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N,N-diethyl-4-ethynyl-3-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide
CID 155140398
N,N-diethyl-3-fluoro-4-propan-2-ylbenzamide
CID 167035620
3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide
CID 81435072
N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393
2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
CID 82875630
N-ethyl-3,4-difluoro-N-prop-2-enylbenzamide
CID 84559876
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-3-fluorobenzamide
CID 107990619
N,N-diethyl-4-(ethylamino)-3,5-difluorobenzamide
CID 55160588
4-(diethylamino)-N,N-diethylbenzamide
CID 17310828
4-bromo-N-ethyl-3-fluoro-N-(3-hydroxypropyl)benzamide
CID 115772086
3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide
CID 78970638
N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide
CID 79482385

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-ethynyl-3-fluorobenzamide?
The IUPAC name of N,N-diethyl-4-ethynyl-3-fluorobenzamide (CID 154814888) is N,N-diethyl-4-ethynyl-3-fluorobenzamide.
What is the SMILES notation for N,N-diethyl-4-ethynyl-3-fluorobenzamide?
The canonical SMILES for N,N-diethyl-4-ethynyl-3-fluorobenzamide is C#Cc1ccc(C(=O)N(CC)CC)cc1F.
What is the InChIKey of N,N-diethyl-4-ethynyl-3-fluorobenzamide?
The InChIKey is HVXGMHPWENVOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-4-10-7-8-11(9-12(10)14)13(16)15(5-2)6-3/h1,7-9H,5-6H2,2-3H3.
What are the key properties of N,N-diethyl-4-ethynyl-3-fluorobenzamide?
N,N-diethyl-4-ethynyl-3-fluorobenzamide has a molecular weight of 219.26 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-ethynyl-3-fluorobenzamide is sourced from PubChem (CID 154814888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).