4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide

C12H12ClFN2O — CID 61227255

IUPAC4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide
SMILESCCCN(CC#N)C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFN2O/c1-2-6-16(7-5-15)12(17)10-4-3-9(13)8-11(10)14/h3-4,8H,2,6-7H2,1H3
InChIKeyKSEWOGCNRUTZKW-UHFFFAOYSA-N
MW254.69 g/mol
LogP2.85
Rot. Bonds4

About 4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide

4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide (PubChem CID 61227255) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide
PubChem CID61227255
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide
SMILESCCCN(CC#N)C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFN2O/c1-2-6-16(7-5-15)12(17)10-4-3-9(13)8-11(10)14/h3-4,8H,2,6-7H2,1H3
InChIKeyKSEWOGCNRUTZKW-UHFFFAOYSA-N
XLogP2.85
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide
CID 106500989
N-(cyanomethyl)-4-hydroxy-2-methyl-N-propylbenzamide
CID 113341373
N-[2-[cyanomethyl(propyl)amino]-2-oxoethyl]-2,4-difluorobenzamide
CID 86796409
N-(cyanomethyl)-N-ethyl-2,3,4-trifluorobenzamide
CID 79017496
N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide
CID 114208888
2-fluoro-4-nitro-N-propyl-N-prop-2-ynylbenzamide
CID 78970643
2-amino-4-chloro-N,N-dipropylbenzamide
CID 16771430
N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide
CID 80665950
4-chloro-N-ethyl-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79380808
3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide
CID 63195064
N-ethyl-2-fluoro-4-methyl-N-propylbenzamide
CID 79779356
2-[(2-fluoro-4-hydroxybenzoyl)-propylamino]acetic acid
CID 107674770

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide?
The IUPAC name of 4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide (CID 61227255) is 4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide.
What is the SMILES notation for 4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide?
The canonical SMILES for 4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide is CCCN(CC#N)C(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide?
The InChIKey is KSEWOGCNRUTZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c1-2-6-16(7-5-15)12(17)10-4-3-9(13)8-11(10)14/h3-4,8H,2,6-7H2,1H3.
What are the key properties of 4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide?
4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide has a molecular weight of 254.69 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide is sourced from PubChem (CID 61227255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).