1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol

C14H11Cl2FN2O3 — CID 133308203

IUPAC1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol
SMILESO=[N+]([O-])c1c(F)cccc1NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H11Cl2FN2O3/c15-9-4-8(5-10(16)6-9)13(20)7-18-12-3-1-2-11(17)14(12)19(21)22/h1-6,13,18,20H,7H2
InChIKeyVCHYMLADRVTNBX-UHFFFAOYSA-N
MW345.16 g/mol
LogP4.19
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol

1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol (PubChem CID 133308203) has the molecular formula C14H11Cl2FN2O3 and a molecular weight of 345.16 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol
PubChem CID133308203
Molecular FormulaC14H11Cl2FN2O3
Molecular Weight345.16 g/mol
Exact Mass344.01
IUPAC Name1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol
SMILESO=[N+]([O-])c1c(F)cccc1NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H11Cl2FN2O3/c15-9-4-8(5-10(16)6-9)13(20)7-18-12-3-1-2-11(17)14(12)19(21)22/h1-6,13,18,20H,7H2
InChIKeyVCHYMLADRVTNBX-UHFFFAOYSA-N
XLogP4.19
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol
CID 64541514
N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 60578967
3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol
CID 113244291
2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide
CID 133308108
1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol
CID 133393423
1-(2,6-dichlorophenyl)-2-(3-fluoro-5-methoxy-2-nitroanilino)ethanol
CID 133340770
1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine
CID 133314758
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
1-[2-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-6-fluorophenyl]ethanone
CID 52566383
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714
5-(3-fluoro-2-nitroanilino)pentanamide
CID 106238518

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol?
The IUPAC name of 1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol (CID 133308203) is 1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol?
The canonical SMILES for 1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol is O=[N+]([O-])c1c(F)cccc1NCC(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol?
The InChIKey is VCHYMLADRVTNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O3/c15-9-4-8(5-10(16)6-9)13(20)7-18-12-3-1-2-11(17)14(12)19(21)22/h1-6,13,18,20H,7H2.
What are the key properties of 1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol?
1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol has a molecular weight of 345.16 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol is sourced from PubChem (CID 133308203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).