5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol

C14H13FN2O4 — CID 107707016

IUPAC5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1ccc([N+](=O)[O-])c(F)c1)c1cc(O)cc(O)c1
InChIInChI=1S/C14H13FN2O4/c1-8(9-4-11(18)7-12(19)5-9)16-10-2-3-14(17(20)21)13(15)6-10/h2-8,16,18-19H,1H3
InChIKeyRHKVIRSXHTUMEC-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.32
Rot. Bonds4

About 5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol

5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol (PubChem CID 107707016) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol
PubChem CID107707016
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1ccc([N+](=O)[O-])c(F)c1)c1cc(O)cc(O)c1
InChIInChI=1S/C14H13FN2O4/c1-8(9-4-11(18)7-12(19)5-9)16-10-2-3-14(17(20)21)13(15)6-10/h2-8,16,18-19H,1H3
InChIKeyRHKVIRSXHTUMEC-UHFFFAOYSA-N
XLogP3.32
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
CID 106493194
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
5-[1-(3-chloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107705381
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
3-[1-(4-methyl-3-nitroanilino)ethyl]phenol
CID 43718388
4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol
CID 81304397
3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82861759
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
4-fluoro-3-methyl-N-[1-(4-nitrophenyl)ethyl]aniline
CID 62810884
3-chloro-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82865256
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol (CID 107707016) is 5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol is CC(Nc1ccc([N+](=O)[O-])c(F)c1)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol?
The InChIKey is RHKVIRSXHTUMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-8(9-4-11(18)7-12(19)5-9)16-10-2-3-14(17(20)21)13(15)6-10/h2-8,16,18-19H,1H3.
What are the key properties of 5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol?
5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol has a molecular weight of 292.27 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107707016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).