N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide

C14H14ClF2NO3 — CID 103209921

IUPACN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
SMILESO=C(CCOCC(F)F)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C14H14ClF2NO3/c15-11-3-4-12(10(8-11)2-1-6-19)18-14(20)5-7-21-9-13(16)17/h3-4,8,13,19H,5-7,9H2,(H,18,20)
InChIKeyIBDJBURJKAUXRD-UHFFFAOYSA-N
MW317.72 g/mol
LogP2.29
Rot. Bonds6

About N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide

N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103209921) has the molecular formula C14H14ClF2NO3 and a molecular weight of 317.72 g/mol. Its IUPAC name is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
PubChem CID103209921
Molecular FormulaC14H14ClF2NO3
Molecular Weight317.72 g/mol
Exact Mass317.06
IUPAC NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
SMILESO=C(CCOCC(F)F)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C14H14ClF2NO3/c15-11-3-4-12(10(8-11)2-1-6-19)18-14(20)5-7-21-9-13(16)17/h3-4,8,13,19H,5-7,9H2,(H,18,20)
InChIKeyIBDJBURJKAUXRD-UHFFFAOYSA-N
XLogP2.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide
CID 81263304
4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205775
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide
CID 107940393
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide
CID 81263961
N-(4-bromo-2-cyanophenyl)-3-(2,2-difluoroethoxy)propanamide
CID 103208294
N-(2-amino-4-hydroxyphenyl)-3-(2,2-difluoroethoxy)propanamide
CID 107697254
3-(2,2-difluoroethoxy)-N-(2-hydroxy-4-methylphenyl)propanamide
CID 103208634
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 81260265
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81259853
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide
CID 81262734
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-pyridin-2-ylacetamide
CID 81260163
N-(6-chloro-2-pyridinyl)-3-(2,2-difluoroethoxy)propanamide
CID 103213848

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide (CID 103209921) is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide is O=C(CCOCC(F)F)Nc1ccc(Cl)cc1C#CCO.
What is the InChIKey of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is IBDJBURJKAUXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NO3/c15-11-3-4-12(10(8-11)2-1-6-19)18-14(20)5-7-21-9-13(16)17/h3-4,8,13,19H,5-7,9H2,(H,18,20).
What are the key properties of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide?
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 317.72 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103209921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).