2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline

C12H14FNO3 — CID 118167573

IUPAC2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline
SMILESNc1ccc(F)cc1O[C@@H]1CO[C@@H]2CCO[C@H]21
InChIInChI=1S/C12H14FNO3/c13-7-1-2-8(14)10(5-7)17-11-6-16-9-3-4-15-12(9)11/h1-2,5,9,11-12H,3-4,6,14H2/t9-,11-,12-/m1/s1
InChIKeyKYXVUDOAJGFOHT-YUSALJHKSA-N
MW239.25 g/mol
LogP1.34
Rot. Bonds2

About 2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline

2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline (PubChem CID 118167573) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline.

Molecular Properties

Compound Name2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline
PubChem CID118167573
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline
SMILESNc1ccc(F)cc1O[C@@H]1CO[C@@H]2CCO[C@H]21
InChIInChI=1S/C12H14FNO3/c13-7-1-2-8(14)10(5-7)17-11-6-16-9-3-4-15-12(9)11/h1-2,5,9,11-12H,3-4,6,14H2/t9-,11-,12-/m1/s1
InChIKeyKYXVUDOAJGFOHT-YUSALJHKSA-N
XLogP1.34
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline 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

(3aR,6R)-6-(5-fluoro-2-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 129116227
4-fluoro-2-(oxan-2-yloxy)aniline
CID 155295982
2-[2-(aminomethyl)cyclohexyl]oxy-4-fluoroaniline
CID 117095540
2-(4-aminocyclohexyl)oxy-4-fluoroaniline
CID 117095536
[4-[[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]methyl]-5-methylquinazolin-7-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
CID 146696476
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-4-fluoroaniline
CID 79904764
3-(2,5-difluorophenoxy)oxan-4-amine
CID 63268749
2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline
CID 58421640
2-[4-[[(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 142556261
N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine
CID 139397097
N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-(thiolan-1-ylideneamino)quinazolin-4-amine
CID 139397210
3-(2-amino-5-fluorophenoxy)pyrrolidin-2-one
CID 117095532

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline?
The IUPAC name of 2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline (CID 118167573) is 2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline.
What is the SMILES notation for 2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline?
The canonical SMILES for 2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline is Nc1ccc(F)cc1O[C@@H]1CO[C@@H]2CCO[C@H]21.
What is the InChIKey of 2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline?
The InChIKey is KYXVUDOAJGFOHT-YUSALJHKSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-7-1-2-8(14)10(5-7)17-11-6-16-9-3-4-15-12(9)11/h1-2,5,9,11-12H,3-4,6,14H2/t9-,11-,12-/m1/s1.
What are the key properties of 2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline?
2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline has a molecular weight of 239.25 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroaniline is sourced from PubChem (CID 118167573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).