4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol

C12H13F4NO — CID 114158645

IUPAC4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol
SMILESCC(NC1(C(F)(F)F)CC1)c1cc(F)ccc1O
InChIInChI=1S/C12H13F4NO/c1-7(9-6-8(13)2-3-10(9)18)17-11(4-5-11)12(14,15)16/h2-3,6-7,17-18H,4-5H2,1H3
InChIKeySAUZFXHTABAUOO-UHFFFAOYSA-N
MW263.23 g/mol
LogP3.28
Rot. Bonds3

About 4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol

4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol (PubChem CID 114158645) has the molecular formula C12H13F4NO and a molecular weight of 263.23 g/mol. Its IUPAC name is 4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol
PubChem CID114158645
Molecular FormulaC12H13F4NO
Molecular Weight263.23 g/mol
Exact Mass263.09
IUPAC Name4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol
SMILESCC(NC1(C(F)(F)F)CC1)c1cc(F)ccc1O
InChIInChI=1S/C12H13F4NO/c1-7(9-6-8(13)2-3-10(9)18)17-11(4-5-11)12(14,15)16/h2-3,6-7,17-18H,4-5H2,1H3
InChIKeySAUZFXHTABAUOO-UHFFFAOYSA-N
XLogP3.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol?
The IUPAC name of 4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol (CID 114158645) is 4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol.
What is the SMILES notation for 4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol?
The canonical SMILES for 4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol is CC(NC1(C(F)(F)F)CC1)c1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol?
The InChIKey is SAUZFXHTABAUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO/c1-7(9-6-8(13)2-3-10(9)18)17-11(4-5-11)12(14,15)16/h2-3,6-7,17-18H,4-5H2,1H3.
What are the key properties of 4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol?
4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol has a molecular weight of 263.23 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]phenol is sourced from PubChem (CID 114158645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).