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

C12H14ClF2IN2O — CID 119510964

IUPAC4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
SMILESCl.O=C(NCC1CCCN1)c1cc(F)c(F)cc1I
InChIInChI=1S/C12H13F2IN2O.ClH/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);1H
InChIKeyLEHSTVXVBFMQRW-UHFFFAOYSA-N
MW402.61 g/mol
LogP2.47
Rot. Bonds3

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

4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride (PubChem CID 119510964) has the molecular formula C12H14ClF2IN2O and a molecular weight of 402.61 g/mol. Its IUPAC name is 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
PubChem CID119510964
Molecular FormulaC12H14ClF2IN2O
Molecular Weight402.61 g/mol
Exact Mass401.98
IUPAC Name4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
SMILESCl.O=C(NCC1CCCN1)c1cc(F)c(F)cc1I
InChIInChI=1S/C12H13F2IN2O.ClH/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);1H
InChIKeyLEHSTVXVBFMQRW-UHFFFAOYSA-N
XLogP2.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 52.47
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
CID 119510965
2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62542167
5-fluoro-2-methyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119513769
2-fluoro-4-methyl-N-(piperidin-2-ylmethyl)benzamide;hydrochloride
CID 84586603
2,3,4-trifluoro-N-(piperidin-2-ylmethyl)benzamide
CID 79749991
2-bromo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511017
2,5-dichloro-N-(pyrrolidin-2-ylmethyl)thiophene-3-carboxamide
CID 103806352
N-[[(2R)-pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 175666321
3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide
CID 103806363
2-bromo-4-chloro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 103806355
3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119512777
2,4-dichloro-5-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511689

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The IUPAC name of 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride (CID 119510964) is 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride is Cl.O=C(NCC1CCCN1)c1cc(F)c(F)cc1I.
What is the InChIKey of 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
The InChIKey is LEHSTVXVBFMQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2IN2O.ClH/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);1H.
What are the key properties of 4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride?
4,5-difluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride has a molecular weight of 402.61 g/mol, XLogP of 2.47, 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;hydrochloride is sourced from PubChem (CID 119510964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).