[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium

C11H12Cl2FN4O2+ — CID 123313692

IUPAC[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium
SMILESN=[N+]=Nc1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C11H11Cl2FN4O2/c12-10(13)11(20)16-8(5-14)9(19)6-1-3-7(4-2-6)17-18-15/h1-4,8-10,15,19H,5H2/p+1
InChIKeyRBZVDYGNFQWVPH-UHFFFAOYSA-O
MW322.15 g/mol
LogP2.16
Rot. Bonds6

About [4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium

[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium (PubChem CID 123313692) has the molecular formula C11H12Cl2FN4O2+ and a molecular weight of 322.15 g/mol. Its IUPAC name is [4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium.

Molecular Properties

Compound Name[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium
PubChem CID123313692
Molecular FormulaC11H12Cl2FN4O2+
Molecular Weight322.15 g/mol
Exact Mass321.03
IUPAC Name[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium
SMILESN=[N+]=Nc1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C11H11Cl2FN4O2/c12-10(13)11(20)16-8(5-14)9(19)6-1-3-7(4-2-6)17-18-15/h1-4,8-10,15,19H,5H2/p+1
InChIKeyRBZVDYGNFQWVPH-UHFFFAOYSA-O
XLogP2.16
TPSA99.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid
CID 58631113
N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 58631081
2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate
CID 58631060
2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate
CID 58631122
N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 142806653
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-5-yl)phenyl]propan-2-yl]acetamide
CID 23570499
2,2-dichloro-N-[1-[4-(6-chloropyridazin-3-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide
CID 23570506
N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 88924293
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-2-ylphenyl)propan-2-yl]acetamide
CID 58631087
N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide
CID 58631161
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-pyridazin-3-ylphenyl)propan-2-yl]acetamide
CID 10150184
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,3,4-thiadiazol-2-yl)phenyl]propan-2-yl]acetamide
CID 10172443

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium?
The IUPAC name of [4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium (CID 123313692) is [4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium.
What is the SMILES notation for [4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium?
The canonical SMILES for [4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium is N=[N+]=Nc1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of [4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium?
The InChIKey is RBZVDYGNFQWVPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11Cl2FN4O2/c12-10(13)11(20)16-8(5-14)9(19)6-1-3-7(4-2-6)17-18-15/h1-4,8-10,15,19H,5H2/p+1.
What are the key properties of [4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium?
[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium has a molecular weight of 322.15 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium is sourced from PubChem (CID 123313692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).