5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline

C13H18FNO3 — CID 63592135

IUPAC5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(OC2CCOC2)c(N)cc1F
InChIInChI=1S/C13H18FNO3/c1-8(2)17-12-6-13(11(15)5-10(12)14)18-9-3-4-16-7-9/h5-6,8-9H,3-4,7,15H2,1-2H3
InChIKeyCCFIVVSCXXBXDD-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.36
Rot. Bonds4

About 5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline

5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline (PubChem CID 63592135) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline
PubChem CID63592135
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(OC2CCOC2)c(N)cc1F
InChIInChI=1S/C13H18FNO3/c1-8(2)17-12-6-13(11(15)5-10(12)14)18-9-3-4-16-7-9/h5-6,8-9H,3-4,7,15H2,1-2H3
InChIKeyCCFIVVSCXXBXDD-UHFFFAOYSA-N
XLogP2.36
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[3-fluoro-4-(oxolan-3-yloxy)phenyl]ethanamine
CID 63558652
2-[(3S)-oxolan-3-yl]oxybenzene-1,4-diamine
CID 143034204
(1R)-1-[2-fluoro-6-(oxolan-3-yloxy)phenyl]ethanamine
CID 63559068
3-(4-fluoro-2-propan-2-ylphenoxy)oxolane
CID 164786398
4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline
CID 63594226
N-ethyl-1-[4-fluoro-2-(oxolan-3-yloxy)phenyl]ethanamine
CID 63556969
2-(4,4-dimethylcyclohexyl)oxy-5-fluoro-4-methoxyaniline
CID 114340502
1-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-N-methylethanamine
CID 63556776
4-fluoro-1-N,1-N-dimethyl-5-propan-2-yloxybenzene-1,2-diamine
CID 63592378
(1R)-1-[4-fluoro-2-(oxolan-3-yloxy)phenyl]ethanol
CID 63557560
1-[3-fluoro-4-(oxolan-3-yloxy)phenyl]ethanone
CID 63559449
7-amino-6-(oxolan-3-yloxy)-4H-1,4-benzoxazin-3-one
CID 55218657

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline?
The IUPAC name of 5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline (CID 63592135) is 5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline.
What is the SMILES notation for 5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline?
The canonical SMILES for 5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline is CC(C)Oc1cc(OC2CCOC2)c(N)cc1F.
What is the InChIKey of 5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline?
The InChIKey is CCFIVVSCXXBXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8(2)17-12-6-13(11(15)5-10(12)14)18-9-3-4-16-7-9/h5-6,8-9H,3-4,7,15H2,1-2H3.
What are the key properties of 5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline?
5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline has a molecular weight of 255.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(oxolan-3-yloxy)-4-propan-2-yloxyaniline is sourced from PubChem (CID 63592135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).