3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol

C13H18FNO — CID 105480805

IUPAC3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol
SMILESCC(C)(F)C(c1cccc(O)c1)C1(N)CC1
InChIInChI=1S/C13H18FNO/c1-12(2,14)11(13(15)6-7-13)9-4-3-5-10(16)8-9/h3-5,8,11,16H,6-7,15H2,1-2H3
InChIKeyMRPHPXGRHFOFOD-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.72
Rot. Bonds3

About 3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol

3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol (PubChem CID 105480805) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol.

Molecular Properties

Compound Name3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol
PubChem CID105480805
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol
SMILESCC(C)(F)C(c1cccc(O)c1)C1(N)CC1
InChIInChI=1S/C13H18FNO/c1-12(2,14)11(13(15)6-7-13)9-4-3-5-10(16)8-9/h3-5,8,11,16H,6-7,15H2,1-2H3
InChIKeyMRPHPXGRHFOFOD-UHFFFAOYSA-N
XLogP2.72
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol?
The IUPAC name of 3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol (CID 105480805) is 3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol.
What is the SMILES notation for 3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol?
The canonical SMILES for 3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol is CC(C)(F)C(c1cccc(O)c1)C1(N)CC1.
What is the InChIKey of 3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol?
The InChIKey is MRPHPXGRHFOFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-12(2,14)11(13(15)6-7-13)9-4-3-5-10(16)8-9/h3-5,8,11,16H,6-7,15H2,1-2H3.
What are the key properties of 3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol?
3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol has a molecular weight of 223.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-aminocyclopropyl)-2-fluoro-2-methylpropyl]phenol is sourced from PubChem (CID 105480805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).