2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide

C15H19Cl2FN4O2 — CID 142806569

IUPAC2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide
SMILESN/C=C(\C=C(N)N)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C15H19Cl2FN4O2/c16-14(17)15(24)22-11(6-18)13(23)9-3-1-8(2-4-9)10(7-19)5-12(20)21/h1-5,7,11,13-14,23H,6,19-21H2,(H,22,24)/b10-7+
InChIKeyKDNYWFBLAOUVFW-JXMROGBWSA-N
MW377.25 g/mol
LogP1.04
Rot. Bonds7

About 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide

2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide (PubChem CID 142806569) has the molecular formula C15H19Cl2FN4O2 and a molecular weight of 377.25 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide
PubChem CID142806569
Molecular FormulaC15H19Cl2FN4O2
Molecular Weight377.25 g/mol
Exact Mass376.09
IUPAC Name2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide
SMILESN/C=C(\C=C(N)N)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C15H19Cl2FN4O2/c16-14(17)15(24)22-11(6-18)13(23)9-3-1-8(2-4-9)10(7-19)5-12(20)21/h1-5,7,11,13-14,23H,6,19-21H2,(H,22,24)/b10-7+
InChIKeyKDNYWFBLAOUVFW-JXMROGBWSA-N
XLogP1.04
TPSA127.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 142806653
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-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide
CID 58631161
[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium
CID 123313692
2,2-dichloro-N-[1-[4-(6-chloropyridazin-3-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide
CID 23570506
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
N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 123677218
N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 88924293

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide (CID 142806569) is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide is N/C=C(\C=C(N)N)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide?
The InChIKey is KDNYWFBLAOUVFW-JXMROGBWSA-N. The full InChI is InChI=1S/C15H19Cl2FN4O2/c16-14(17)15(24)22-11(6-18)13(23)9-3-1-8(2-4-9)10(7-19)5-12(20)21/h1-5,7,11,13-14,23H,6,19-21H2,(H,22,24)/b10-7+.
What are the key properties of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide?
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide has a molecular weight of 377.25 g/mol, XLogP of 1.04, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 142806569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).