2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol

C12H12F7NO — CID 22284216

IUPAC2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol
SMILESNC(Cc1ccccc1)C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)8(20)6-7-4-2-1-3-5-7/h1-5,8-9,21H,6,20H2
InChIKeyOAJRTQKSHFARBK-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.75
Rot. Bonds5

About 2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol

2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol (PubChem CID 22284216) has the molecular formula C12H12F7NO and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol.

Molecular Properties

Compound Name2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol
PubChem CID22284216
Molecular FormulaC12H12F7NO
Molecular Weight319.22 g/mol
Exact Mass319.08
IUPAC Name2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol
SMILESNC(Cc1ccccc1)C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)8(20)6-7-4-2-1-3-5-7/h1-5,8-9,21H,6,20H2
InChIKeyOAJRTQKSHFARBK-UHFFFAOYSA-N
XLogP2.75
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-amino-1,1,1-trifluoro-4-phenylbutan-2-ol
CID 28820182
(2S,3R)-2-amino-4,4-dimethyl-1-phenylpentan-3-ol
CID 101132105
(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
CID 24799463
(2S,3R)-3-amino-1,1-difluoro-4-phenylbutan-2-ol
CID 97184226
(2S,3R)-2-(benzylideneamino)-4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptan-3-ol
CID 101456320
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
3-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]benzoic acid
CID 10761262
(2S,3R)-4,4,5,5,6,6,7,7,7-nonafluoro-2-(naphthalen-1-ylmethylideneamino)-1-phenylheptan-3-ol
CID 101456318
(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
(2R,3R)-3-amino-1-chloro-4-phenylbutan-2-ol
CID 89399982
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene
CID 132820969

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol?
The IUPAC name of 2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol (CID 22284216) is 2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol.
What is the SMILES notation for 2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol?
The canonical SMILES for 2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol is NC(Cc1ccccc1)C(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol?
The InChIKey is OAJRTQKSHFARBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)8(20)6-7-4-2-1-3-5-7/h1-5,8-9,21H,6,20H2.
What are the key properties of 2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol?
2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol has a molecular weight of 319.22 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol is sourced from PubChem (CID 22284216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).