2-[1-(2-fluoro-6-nitroanilino)propyl]phenol

C15H15FN2O3 — CID 81306740

IUPAC2-[1-(2-fluoro-6-nitroanilino)propyl]phenol
SMILESCCC(Nc1c(F)cccc1[N+](=O)[O-])c1ccccc1O
InChIInChI=1S/C15H15FN2O3/c1-2-12(10-6-3-4-9-14(10)19)17-15-11(16)7-5-8-13(15)18(20)21/h3-9,12,17,19H,2H2,1H3
InChIKeyCKYOQTVVQZZESV-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.00
Rot. Bonds5

About 2-[1-(2-fluoro-6-nitroanilino)propyl]phenol

2-[1-(2-fluoro-6-nitroanilino)propyl]phenol (PubChem CID 81306740) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[1-(2-fluoro-6-nitroanilino)propyl]phenol.

Molecular Properties

Compound Name2-[1-(2-fluoro-6-nitroanilino)propyl]phenol
PubChem CID81306740
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name2-[1-(2-fluoro-6-nitroanilino)propyl]phenol
SMILESCCC(Nc1c(F)cccc1[N+](=O)[O-])c1ccccc1O
InChIInChI=1S/C15H15FN2O3/c1-2-12(10-6-3-4-9-14(10)19)17-15-11(16)7-5-8-13(15)18(20)21/h3-9,12,17,19H,2H2,1H3
InChIKeyCKYOQTVVQZZESV-UHFFFAOYSA-N
XLogP4.00
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.00
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

4-[1-(2-fluorophenyl)propylamino]-3-nitrophenol
CID 115994326
2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
CID 81310423
N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306465
3-(2-fluoro-6-nitroanilino)-2-methylbutan-2-ol
CID 81310688
(2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
CID 81309749
(2S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
CID 81310807
(2S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylbutanamide
CID 81310717
N-(dicyclopropylmethyl)-2-fluoro-6-nitroaniline
CID 81309811
2-fluoro-4-[1-(2-hydroxyphenyl)propylamino]phenol
CID 64793529
(2-fluoro-6-nitrophenyl)hydrazine
CID 81310893
3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81411575
2-[1-(2-fluoro-5-methylanilino)propyl]phenol
CID 43122748

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoro-6-nitroanilino)propyl]phenol?
The IUPAC name of 2-[1-(2-fluoro-6-nitroanilino)propyl]phenol (CID 81306740) is 2-[1-(2-fluoro-6-nitroanilino)propyl]phenol.
What is the SMILES notation for 2-[1-(2-fluoro-6-nitroanilino)propyl]phenol?
The canonical SMILES for 2-[1-(2-fluoro-6-nitroanilino)propyl]phenol is CCC(Nc1c(F)cccc1[N+](=O)[O-])c1ccccc1O.
What is the InChIKey of 2-[1-(2-fluoro-6-nitroanilino)propyl]phenol?
The InChIKey is CKYOQTVVQZZESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-2-12(10-6-3-4-9-14(10)19)17-15-11(16)7-5-8-13(15)18(20)21/h3-9,12,17,19H,2H2,1H3.
What are the key properties of 2-[1-(2-fluoro-6-nitroanilino)propyl]phenol?
2-[1-(2-fluoro-6-nitroanilino)propyl]phenol has a molecular weight of 290.29 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoro-6-nitroanilino)propyl]phenol is sourced from PubChem (CID 81306740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).