5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol

C14H12F2N2O3 — CID 63066413

IUPAC5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol
SMILESCC(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(F)cc1O
InChIInChI=1S/C14H12F2N2O3/c1-8(11-4-2-9(15)6-14(11)19)17-13-7-10(18(20)21)3-5-12(13)16/h2-8,17,19H,1H3
InChIKeyUEQUQAIDRWRVNF-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.75
Rot. Bonds4

About 5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol

5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol (PubChem CID 63066413) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is 5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol
PubChem CID63066413
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol
SMILESCC(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(F)cc1O
InChIInChI=1S/C14H12F2N2O3/c1-8(11-4-2-9(15)6-14(11)19)17-13-7-10(18(20)21)3-5-12(13)16/h2-8,17,19H,1H3
InChIKeyUEQUQAIDRWRVNF-UHFFFAOYSA-N
XLogP3.75
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 43718530
2-chloro-N-[1-(2,5-difluorophenyl)ethyl]-5-nitroaniline
CID 43718912
2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol
CID 43718767
2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline
CID 43719162
2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol
CID 63066576
N-[1-(2,4-difluorophenyl)ethyl]-2,5-difluoroaniline
CID 43192585
5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43438216
N-[1-(2,5-difluorophenyl)ethyl]-2,5-difluoroaniline
CID 43192587
5-fluoro-2-[1-(4-fluoro-2-methoxyanilino)ethyl]phenol
CID 63069226
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191
4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol
CID 43555382
2-[1-(2-tert-butylanilino)ethyl]-5-fluorophenol
CID 63064456

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol?
The IUPAC name of 5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol (CID 63066413) is 5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol.
What is the SMILES notation for 5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol?
The canonical SMILES for 5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol is CC(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(F)cc1O.
What is the InChIKey of 5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol?
The InChIKey is UEQUQAIDRWRVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-8(11-4-2-9(15)6-14(11)19)17-13-7-10(18(20)21)3-5-12(13)16/h2-8,17,19H,1H3.
What are the key properties of 5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol?
5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol has a molecular weight of 294.26 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-(2-fluoro-5-nitroanilino)ethyl]phenol is sourced from PubChem (CID 63066413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).