3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide

C18H17BrClF2N3O5 — CID 147543164

IUPAC3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide
SMILESO=C(Nc1ccc(CC(F)(F)Cl)cc1)c1cc(Br)c(NC[C@H](O)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17BrClF2N3O5/c19-14-5-11(6-15(25(29)30)16(14)23-8-13(27)9-26)17(28)24-12-3-1-10(2-4-12)7-18(20,21)22/h1-6,13,23,26-27H,7-9H2,(H,24,28)/t13-/m0/s1
InChIKeyFPHXUHDYADIIBF-ZDUSSCGKSA-N
MW508.70 g/mol
LogP3.75
Rot. Bonds9

About 3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide

3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide (PubChem CID 147543164) has the molecular formula C18H17BrClF2N3O5 and a molecular weight of 508.70 g/mol. Its IUPAC name is 3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide
PubChem CID147543164
Molecular FormulaC18H17BrClF2N3O5
Molecular Weight508.70 g/mol
Exact Mass507.00
IUPAC Name3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide
SMILESO=C(Nc1ccc(CC(F)(F)Cl)cc1)c1cc(Br)c(NC[C@H](O)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17BrClF2N3O5/c19-14-5-11(6-15(25(29)30)16(14)23-8-13(27)9-26)17(28)24-12-3-1-10(2-4-12)7-18(20,21)22/h1-6,13,23,26-27H,7-9H2,(H,24,28)/t13-/m0/s1
InChIKeyFPHXUHDYADIIBF-ZDUSSCGKSA-N
XLogP3.75
TPSA124.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.70
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480
2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
CID 168594137
3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
CID 168593383
4-fluoro-3-nitro-N-(4-propylphenyl)benzamide
CID 8732756
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
[3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid
CID 176670335
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol
CID 91447366
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115885265
1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol
CID 168637991
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
4-bromo-N-(4-carbamoylphenyl)-3-nitrobenzamide
CID 26636179

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide (CID 147543164) is 3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide is O=C(Nc1ccc(CC(F)(F)Cl)cc1)c1cc(Br)c(NC[C@H](O)CO)c([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide?
The InChIKey is FPHXUHDYADIIBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17BrClF2N3O5/c19-14-5-11(6-15(25(29)30)16(14)23-8-13(27)9-26)17(28)24-12-3-1-10(2-4-12)7-18(20,21)22/h1-6,13,23,26-27H,7-9H2,(H,24,28)/t13-/m0/s1.
What are the key properties of 3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide?
3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide has a molecular weight of 508.70 g/mol, XLogP of 3.75, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide is sourced from PubChem (CID 147543164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).