2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide

C12H12ClF2NO3 — CID 103848658

IUPAC2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCOC1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H12ClF2NO3/c13-8-4-10(15)9(14)3-7(8)11(17)16-5-12(18)1-2-19-6-12/h3-4,18H,1-2,5-6H2,(H,16,17)
InChIKeyBWVGIJVOMDZXHC-UHFFFAOYSA-N
MW291.68 g/mol
LogP1.50
Rot. Bonds3

About 2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide

2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide (PubChem CID 103848658) has the molecular formula C12H12ClF2NO3 and a molecular weight of 291.68 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
PubChem CID103848658
Molecular FormulaC12H12ClF2NO3
Molecular Weight291.68 g/mol
Exact Mass291.05
IUPAC Name2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCOC1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H12ClF2NO3/c13-8-4-10(15)9(14)3-7(8)11(17)16-5-12(18)1-2-19-6-12/h3-4,18H,1-2,5-6H2,(H,16,17)
InChIKeyBWVGIJVOMDZXHC-UHFFFAOYSA-N
XLogP1.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 103848688
2,4-dichloro-5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 79039031
2-chloro-4,5-difluoro-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111445199
2,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 113337991
5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-methylbenzamide
CID 113337983
2,5-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 71989539
2,4-dichloro-5-fluoro-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111445263
2,6-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 103849383
2-chloro-4,5-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 80717016
2-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-3-methylbenzamide
CID 113337958
4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 106099036
2,5-dibromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 104920466

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide (CID 103848658) is 2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide is O=C(NCC1(O)CCOC1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
The InChIKey is BWVGIJVOMDZXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO3/c13-8-4-10(15)9(14)3-7(8)11(17)16-5-12(18)1-2-19-6-12/h3-4,18H,1-2,5-6H2,(H,16,17).
What are the key properties of 2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide?
2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide has a molecular weight of 291.68 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide is sourced from PubChem (CID 103848658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).