N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide

C11H7FIN3O — CID 60612844

IUPACN,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide
SMILESN#CCN(CC#N)C(=O)c1ccc(F)cc1I
InChIInChI=1S/C11H7FIN3O/c12-8-1-2-9(10(13)7-8)11(17)16(5-3-14)6-4-15/h1-2,7H,5-6H2
InChIKeyHSRALGUUGCWOSV-UHFFFAOYSA-N
MW343.10 g/mol
LogP1.92
Rot. Bonds3

About N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide

N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide (PubChem CID 60612844) has the molecular formula C11H7FIN3O and a molecular weight of 343.10 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide
PubChem CID60612844
Molecular FormulaC11H7FIN3O
Molecular Weight343.10 g/mol
Exact Mass342.96
IUPAC NameN,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide
SMILESN#CCN(CC#N)C(=O)c1ccc(F)cc1I
InChIInChI=1S/C11H7FIN3O/c12-8-1-2-9(10(13)7-8)11(17)16(5-3-14)6-4-15/h1-2,7H,5-6H2
InChIKeyHSRALGUUGCWOSV-UHFFFAOYSA-N
XLogP1.92
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.10
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide
CID 113281596
4-fluoro-N,N-bis(2-hydroxyethyl)-2-iodobenzamide
CID 103857248
N,N-bis(cyanomethyl)-2-iodobenzamide
CID 615773
N-(cyanomethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 62611797
2-[2-(dimethylamino)ethyl-(4-fluoro-2-iodobenzoyl)amino]acetic acid
CID 103802814
N,N-bis(cyanomethyl)-2-fluoro-5-sulfanylbenzamide
CID 107020704
N-(2-cyanophenyl)-4-fluoro-2-iodo-N-methylbenzamide
CID 103841297
N-(2-aminoethyl)-N-benzyl-4-fluoro-2-iodobenzamide
CID 104859557
N-(cyanomethyl)-2-fluoro-4-hydroxy-N-prop-2-ynylbenzamide
CID 114208888
N,N-bis(cyanomethyl)-2,3-dihydroxybenzamide
CID 114343820
N-(cyanomethyl)-2,3,4-trifluoro-N-prop-2-ynylbenzamide
CID 114208850
N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 55864480

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide?
The IUPAC name of N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide (CID 60612844) is N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide?
The canonical SMILES for N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide is N#CCN(CC#N)C(=O)c1ccc(F)cc1I.
What is the InChIKey of N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide?
The InChIKey is HSRALGUUGCWOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FIN3O/c12-8-1-2-9(10(13)7-8)11(17)16(5-3-14)6-4-15/h1-2,7H,5-6H2.
What are the key properties of N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide?
N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide has a molecular weight of 343.10 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-4-fluoro-2-iodobenzamide is sourced from PubChem (CID 60612844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).