2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

C11H10Cl2F2N2O4 — CID 70536071

IUPAC2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
SMILESO=C(NC(CF)C(O)c1ccc([N+](=O)[O-])cc1)C(F)(Cl)Cl
InChIInChI=1S/C11H10Cl2F2N2O4/c12-11(13,15)10(19)16-8(5-14)9(18)6-1-3-7(4-2-6)17(20)21/h1-4,8-9,18H,5H2,(H,16,19)
InChIKeyWPYSWFKDWHJTAN-UHFFFAOYSA-N
MW343.11 g/mol
LogP2.18
Rot. Bonds6

About 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide (PubChem CID 70536071) has the molecular formula C11H10Cl2F2N2O4 and a molecular weight of 343.11 g/mol. Its IUPAC name is 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
PubChem CID70536071
Molecular FormulaC11H10Cl2F2N2O4
Molecular Weight343.11 g/mol
Exact Mass342.00
IUPAC Name2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
SMILESO=C(NC(CF)C(O)c1ccc([N+](=O)[O-])cc1)C(F)(Cl)Cl
InChIInChI=1S/C11H10Cl2F2N2O4/c12-11(13,15)10(19)16-8(5-14)9(18)6-1-3-7(4-2-6)17(20)21/h1-4,8-9,18H,5H2,(H,16,19)
InChIKeyWPYSWFKDWHJTAN-UHFFFAOYSA-N
XLogP2.18
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.11
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
3,3,3-trifluoro-2-hydroxy-N-[(2R)-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 24861110
2,2-dichloro-N-[(1S,2R)-1-hydroxy-1-(4-nitrophenyl)butan-2-yl]acetamide
CID 59667733
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propyl]acetamide
CID 70536081
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
CID 7025313
disodium;butanedioate;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 67035474
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;2-sulfanylacetic acid
CID 88666679

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide (CID 70536071) is 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide is O=C(NC(CF)C(O)c1ccc([N+](=O)[O-])cc1)C(F)(Cl)Cl.
What is the InChIKey of 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
The InChIKey is WPYSWFKDWHJTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F2N2O4/c12-11(13,15)10(19)16-8(5-14)9(18)6-1-3-7(4-2-6)17(20)21/h1-4,8-9,18H,5H2,(H,16,19).
What are the key properties of 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?
2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide has a molecular weight of 343.11 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-2-fluoro-N-[3-fluoro-1-hydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide is sourced from PubChem (CID 70536071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).