1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol

C13H9F12NO2 — CID 2969833

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol
SMILESCNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F12NO2/c1-26-7-3-2-5(8(27,10(14,15)16)11(17,18)19)4-6(7)9(28,12(20,21)22)13(23,24)25/h2-4,26-28H,1H3
InChIKeyKISCZFGJYHNLDU-UHFFFAOYSA-N
MW439.20 g/mol
LogP4.35
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol (PubChem CID 2969833) has the molecular formula C13H9F12NO2 and a molecular weight of 439.20 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol
PubChem CID2969833
Molecular FormulaC13H9F12NO2
Molecular Weight439.20 g/mol
Exact Mass439.04
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol
SMILESCNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F12NO2/c1-26-7-3-2-5(8(27,10(14,15)16)11(17,18)19)4-6(7)9(28,12(20,21)22)13(23,24)25/h2-4,26-28H,1H3
InChIKeyKISCZFGJYHNLDU-UHFFFAOYSA-N
XLogP4.35
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.20
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol with MolForge

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Related Compounds

2-(2-Amino-5-methyl-phenyl)-1,1,1,3,3,3-hexafluoro-propan-2-ol
CID 320085
N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)acetamide
CID 2323445
1,1,1,3,3,3-Hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol
CID 447911
1,1,1,3,3,3-Hexafluoro-2-(4-(methylamino)phenyl)propan-2-OL
CID 805015
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]acetamide
CID 872658
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylpropanamide
CID 11566112
2-(2,3-Dihydro-1h-indol-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 13429008
5,7-Di(2-hydroxyhexafluoroprop-2-yl)indoline
CID 13429009
6-(2-Hydroxyhexafluoro-2-propyl)-2,2,4-trimethyl-1,2-dihydroquinoline
CID 14249337
2-[2-Amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 337226
2,2,2-trifluoro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
CID 1637156
alpha,alpha-Bis(trifluoromethyl)-p-dimethylaminobenzyl alcohol
CID 13401927

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol (CID 2969833) is 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol is CNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol?
The InChIKey is KISCZFGJYHNLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F12NO2/c1-26-7-3-2-5(8(27,10(14,15)16)11(17,18)19)4-6(7)9(28,12(20,21)22)13(23,24)25/h2-4,26-28H,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol has a molecular weight of 439.20 g/mol, XLogP of 4.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-(methylamino)phenyl]propan-2-ol is sourced from PubChem (CID 2969833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).