4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide

C12H13F2IN2O — CID 119510965

IUPAC4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCN1)c1cc(F)c(F)cc1I
InChIInChI=1S/C12H13F2IN2O/c13-9-4-8(11(15)5-10(9)14)12(18)17-6-7-2-1-3-16-7/h4-5,7,16H,1-3,6H2,(H,17,18)
InChIKeyLJXAWQYCSSKMJR-UHFFFAOYSA-N
MW366.15 g/mol
LogP2.05
Rot. Bonds3

About 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide

4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide (PubChem CID 119510965) has the molecular formula C12H13F2IN2O and a molecular weight of 366.15 g/mol. Its IUPAC name is 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide
PubChem CID119510965
Molecular FormulaC12H13F2IN2O
Molecular Weight366.15 g/mol
Exact Mass366.00
IUPAC Name4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCN1)c1cc(F)c(F)cc1I
InChIInChI=1S/C12H13F2IN2O/c13-9-4-8(11(15)5-10(9)14)12(18)17-6-7-2-1-3-16-7/h4-5,7,16H,1-3,6H2,(H,17,18)
InChIKeyLJXAWQYCSSKMJR-UHFFFAOYSA-N
XLogP2.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.15
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119510964
2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62542167
2,3,4-trifluoro-N-(piperidin-2-ylmethyl)benzamide
CID 79749991
5-fluoro-2-methyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119513769
2-fluoro-4-methyl-N-(piperidin-2-ylmethyl)benzamide;hydrochloride
CID 84586603
2,5-dichloro-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide
CID 103806352
2-bromo-4-chloro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 103806355
3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide
CID 103806363
2-fluoro-4-(4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119512916
5-fluoro-2-methyl-N-(piperidin-2-ylmethyl)benzamide
CID 55182007
5-iodo-2,3-dimethoxy-N-[[(2R)-pyrrolidin-2-yl]methyl]benzamide
CID 11741085
2-bromo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511017

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide?
The IUPAC name of 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide (CID 119510965) is 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide.
What is the SMILES notation for 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide?
The canonical SMILES for 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide is O=C(NCC1CCCN1)c1cc(F)c(F)cc1I.
What is the InChIKey of 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide?
The InChIKey is LJXAWQYCSSKMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2IN2O/c13-9-4-8(11(15)5-10(9)14)12(18)17-6-7-2-1-3-16-7/h4-5,7,16H,1-3,6H2,(H,17,18).
What are the key properties of 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide?
4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide has a molecular weight of 366.15 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide is sourced from PubChem (CID 119510965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).