N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide

C13H16ClF2NO — CID 82816222

IUPACN-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(F)c(C(=O)N(CCCl)C(C)C)c1F
InChIInChI=1S/C13H16ClF2NO/c1-8(2)17(7-6-14)13(18)11-10(15)5-4-9(3)12(11)16/h4-5,8H,6-7H2,1-3H3
InChIKeyQWDOVBICJCZGQR-UHFFFAOYSA-N
MW275.73 g/mol
LogP3.36
Rot. Bonds4

About N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide

N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide (PubChem CID 82816222) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide
PubChem CID82816222
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC NameN-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(F)c(C(=O)N(CCCl)C(C)C)c1F
InChIInChI=1S/C13H16ClF2NO/c1-8(2)17(7-6-14)13(18)11-10(15)5-4-9(3)12(11)16/h4-5,8H,6-7H2,1-3H3
InChIKeyQWDOVBICJCZGQR-UHFFFAOYSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide (CID 82816222) is N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide is Cc1ccc(F)c(C(=O)N(CCCl)C(C)C)c1F.
What is the InChIKey of N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide?
The InChIKey is QWDOVBICJCZGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c1-8(2)17(7-6-14)13(18)11-10(15)5-4-9(3)12(11)16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide?
N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide has a molecular weight of 275.73 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 82816222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).