4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol

C12H13F6NO — CID 123681393

IUPAC4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol
SMILESCC(O)(CC(N)(c1ccccc1F)C(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6NO/c1-10(20,12(16,17)18)6-11(19,9(14)15)7-4-2-3-5-8(7)13/h2-5,9,20H,6,19H2,1H3
InChIKeyISLWEMVXRHISNY-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.95
Rot. Bonds4

About 4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol

4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol (PubChem CID 123681393) has the molecular formula C12H13F6NO and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol.

Molecular Properties

Compound Name4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol
PubChem CID123681393
Molecular FormulaC12H13F6NO
Molecular Weight301.23 g/mol
Exact Mass301.09
IUPAC Name4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol
SMILESCC(O)(CC(N)(c1ccccc1F)C(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6NO/c1-10(20,12(16,17)18)6-11(19,9(14)15)7-4-2-3-5-8(7)13/h2-5,9,20H,6,19H2,1H3
InChIKeyISLWEMVXRHISNY-UHFFFAOYSA-N
XLogP2.95
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Amino-2-methyl-4-phenylbutan-2-ol
CID 26748
(R)-2-methyl-N-[(2S,4R)-5,5,5-trifluoro-2-(2-fluorophenyl)-4-hydroxypentan-2-yl]propane-2-sulfinamide
CID 71663326
(2R,4S)-4-amino-1,1,1-trifluoro-4-(2-fluorophenyl)pentan-2-ol
CID 71663328
2-Amino-2-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 50987515
2-Amino-3,3,3-trifluoro-2-phenylpropan-1-ol
CID 75431955
3-Amino-3-phenylbutan-1-ol
CID 57627709
(2S)-2-amino-3,3,3-trifluoro-2-phenylpropan-1-ol
CID 97300372
1-(3,4-Difluorophenyl)-2-methyl-2-hydroxypropylamine
CID 18623229
4-Amino-1,1,1-trifluoro-4-[1-(4-fluorophenyl)cyclobutyl]-2-methylbutan-2-ol
CID 19823816
4-Amino-4-(4-fluorophenyl)-2-methylbutan-2-ol
CID 19884930
4-Amino-1,7-difluoro-4-phenylheptane-2,6-diol
CID 21619246
1-(2-Fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-amine
CID 22329468

Frequently Asked Questions

What is the IUPAC name of 4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol?
The IUPAC name of 4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol (CID 123681393) is 4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol.
What is the SMILES notation for 4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol?
The canonical SMILES for 4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol is CC(O)(CC(N)(c1ccccc1F)C(F)F)C(F)(F)F.
What is the InChIKey of 4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol?
The InChIKey is ISLWEMVXRHISNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO/c1-10(20,12(16,17)18)6-11(19,9(14)15)7-4-2-3-5-8(7)13/h2-5,9,20H,6,19H2,1H3.
What are the key properties of 4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol?
4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol has a molecular weight of 301.23 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol is sourced from PubChem (CID 123681393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).