4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide

C12H15ClFNO — CID 155140398

IUPAC4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide
SMILESCCN(CC)C(=O)c1ccc(CCl)c(F)c1
InChIInChI=1S/C12H15ClFNO/c1-3-15(4-2)12(16)9-5-6-10(8-13)11(14)7-9/h5-7H,3-4,8H2,1-2H3
InChIKeyZBZPXJFGXIUFHZ-UHFFFAOYSA-N
MW243.71 g/mol
LogP3.05
Rot. Bonds4

About 4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide

4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide (PubChem CID 155140398) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide
PubChem CID155140398
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide
SMILESCCN(CC)C(=O)c1ccc(CCl)c(F)c1
InChIInChI=1S/C12H15ClFNO/c1-3-15(4-2)12(16)9-5-6-10(8-13)11(14)7-9/h5-7H,3-4,8H2,1-2H3
InChIKeyZBZPXJFGXIUFHZ-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
N,N-diethyl-3-fluoro-4-propan-2-ylbenzamide
CID 167035620
N,N-diethyl-4-ethynyl-3-fluorobenzamide
CID 154814888
2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
CID 82875630
N-ethyl-3,4-difluoro-N-prop-2-enylbenzamide
CID 84559876
2-[4-(dimethylcarbamoyl)-2-fluorophenyl]acetic acid
CID 70501184
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-3-fluorobenzamide
CID 107990619
3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid
CID 54898966
N,N-diethyl-4-(ethylamino)-3,5-difluorobenzamide
CID 55160588
4-(bromomethyl)-3-fluoro-N,N-dimethylbenzamide
CID 135152216
4-(diethylamino)-N,N-diethylbenzamide
CID 17310828
N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide?
The IUPAC name of 4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide (CID 155140398) is 4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide.
What is the SMILES notation for 4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide?
The canonical SMILES for 4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide is CCN(CC)C(=O)c1ccc(CCl)c(F)c1.
What is the InChIKey of 4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide?
The InChIKey is ZBZPXJFGXIUFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-3-15(4-2)12(16)9-5-6-10(8-13)11(14)7-9/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide?
4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide has a molecular weight of 243.71 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N,N-diethyl-3-fluorobenzamide is sourced from PubChem (CID 155140398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).