2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline

C14H18FNO3 — CID 58421640

IUPAC2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline
SMILESCC1(C)O[C@H]2CC(Oc3cc(F)ccc3N)C[C@H]2O1
InChIInChI=1S/C14H18FNO3/c1-14(2)18-12-6-9(7-13(12)19-14)17-11-5-8(15)3-4-10(11)16/h3-5,9,12-13H,6-7,16H2,1-2H3/t9?,12-,13+
InChIKeyCNKFBTJIKRIHMR-MVCUKOFQSA-N
MW267.30 g/mol
LogP2.47
Rot. Bonds2

About 2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline

2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline (PubChem CID 58421640) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline.

Molecular Properties

Compound Name2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline
PubChem CID58421640
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline
SMILESCC1(C)O[C@H]2CC(Oc3cc(F)ccc3N)C[C@H]2O1
InChIInChI=1S/C14H18FNO3/c1-14(2)18-12-6-9(7-13(12)19-14)17-11-5-8(15)3-4-10(11)16/h3-5,9,12-13H,6-7,16H2,1-2H3/t9?,12-,13+
InChIKeyCNKFBTJIKRIHMR-MVCUKOFQSA-N
XLogP2.47
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline?
The IUPAC name of 2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline (CID 58421640) is 2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline.
What is the SMILES notation for 2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline?
The canonical SMILES for 2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline is CC1(C)O[C@H]2CC(Oc3cc(F)ccc3N)C[C@H]2O1.
What is the InChIKey of 2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline?
The InChIKey is CNKFBTJIKRIHMR-MVCUKOFQSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-14(2)18-12-6-9(7-13(12)19-14)17-11-5-8(15)3-4-10(11)16/h3-5,9,12-13H,6-7,16H2,1-2H3/t9?,12-,13+.
What are the key properties of 2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline?
2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline has a molecular weight of 267.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroaniline is sourced from PubChem (CID 58421640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).