5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide

C10H6ClF2NO — CID 164645940

IUPAC5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc(Cl)cc(F)c1F
InChIInChI=1S/C10H6ClF2NO/c1-2-3-14-10(15)7-4-6(11)5-8(12)9(7)13/h1,4-5H,3H2,(H,14,15)
InChIKeyMQFAVLPWGZHLDM-UHFFFAOYSA-N
MW229.61 g/mol
LogP1.98
Rot. Bonds2

About 5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide

5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide (PubChem CID 164645940) has the molecular formula C10H6ClF2NO and a molecular weight of 229.61 g/mol. Its IUPAC name is 5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide
PubChem CID164645940
Molecular FormulaC10H6ClF2NO
Molecular Weight229.61 g/mol
Exact Mass229.01
IUPAC Name5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc(Cl)cc(F)c1F
InChIInChI=1S/C10H6ClF2NO/c1-2-3-14-10(15)7-4-6(11)5-8(12)9(7)13/h1,4-5H,3H2,(H,14,15)
InChIKeyMQFAVLPWGZHLDM-UHFFFAOYSA-N
XLogP1.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.61
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-methyl-N-prop-2-ynylbenzamide
CID 80717864
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide
CID 60697788
2-amino-4-fluoro-N-prop-2-ynylbenzamide
CID 62074165
5-hydroxy-2-methyl-N-prop-2-ynylbenzamide
CID 130595323
N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 55026463
5-chloro-2-fluoro-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 32559967
4-(18F)fluoro-N-prop-2-ynyl(18F)benzamide
CID 87412012
4-chloro-2-fluoro-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119500505
4-amino-3-fluoro-N-prop-2-ynylbenzamide
CID 62678151
4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide
CID 61345032
3-chloro-N-ethyl-5-fluorobenzamide
CID 125115811

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide?
The IUPAC name of 5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide (CID 164645940) is 5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide.
What is the SMILES notation for 5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide?
The canonical SMILES for 5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide is C#CCNC(=O)c1cc(Cl)cc(F)c1F.
What is the InChIKey of 5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide?
The InChIKey is MQFAVLPWGZHLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO/c1-2-3-14-10(15)7-4-6(11)5-8(12)9(7)13/h1,4-5H,3H2,(H,14,15).
What are the key properties of 5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide?
5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide has a molecular weight of 229.61 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 164645940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).