N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide

C14H16F2N2O — CID 112696491

IUPACN-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)N(CCC#N)C(C)C)c(F)cc1F
InChIInChI=1S/C14H16F2N2O/c1-9(2)18(6-4-5-17)14(19)11-7-10(3)12(15)8-13(11)16/h7-9H,4,6H2,1-3H3
InChIKeyCTLYHDOGMURROD-UHFFFAOYSA-N
MW266.29 g/mol
LogP3.04
Rot. Bonds4

About N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide

N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide (PubChem CID 112696491) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide
PubChem CID112696491
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC NameN-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide
SMILESCc1cc(C(=O)N(CCC#N)C(C)C)c(F)cc1F
InChIInChI=1S/C14H16F2N2O/c1-9(2)18(6-4-5-17)14(19)11-7-10(3)12(15)8-13(11)16/h7-9H,4,6H2,1-3H3
InChIKeyCTLYHDOGMURROD-UHFFFAOYSA-N
XLogP3.04
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54997017
5-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 54917156
3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide
CID 81005610
N-(2-cyanoethyl)-5-methyl-N-propan-2-ylpyrazine-2-carboxamide
CID 103636019
N-(2-cyanoethyl)-4-hydrazinyl-6-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 81256489
N-(2-cyanoethyl)-2-ethyl-5-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 62865824
4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
CID 54996542
2-chloro-N-(2-cyanoethyl)-N-propan-2-ylfuran-3-carboxamide
CID 106684802
5-amino-N-(2-cyanoethyl)-2,4-difluoro-N-(2-methylpropyl)benzamide
CID 61115858
N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide
CID 54997018
4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 81225108
N-(2-cyanoethyl)-2-(ethylamino)-3-fluoro-N-propan-2-ylpyridine-4-carboxamide
CID 105385760

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide (CID 112696491) is N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide is Cc1cc(C(=O)N(CCC#N)C(C)C)c(F)cc1F.
What is the InChIKey of N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide?
The InChIKey is CTLYHDOGMURROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O/c1-9(2)18(6-4-5-17)14(19)11-7-10(3)12(15)8-13(11)16/h7-9H,4,6H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide?
N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide has a molecular weight of 266.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2,4-difluoro-5-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 112696491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).