(3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol

C17H12F5NO — CID 101254025

IUPAC(3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol
SMILESC#C[C@@H](O)[C@@H](Cc1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H12F5NO/c1-2-11(24)10(8-9-6-4-3-5-7-9)23-17-15(21)13(19)12(18)14(20)16(17)22/h1,3-7,10-11,23-24H,8H2/t10-,11-/m1/s1
InChIKeySCOPVIWORYVAMQ-GHMZBOCLSA-N
MW341.28 g/mol
LogP3.40
Rot. Bonds5

About (3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol

(3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol (PubChem CID 101254025) has the molecular formula C17H12F5NO and a molecular weight of 341.28 g/mol. Its IUPAC name is (3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol
PubChem CID101254025
Molecular FormulaC17H12F5NO
Molecular Weight341.28 g/mol
Exact Mass341.08
IUPAC Name(3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol
SMILESC#C[C@@H](O)[C@@H](Cc1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H12F5NO/c1-2-11(24)10(8-9-6-4-3-5-7-9)23-17-15(21)13(19)12(18)14(20)16(17)22/h1,3-7,10-11,23-24H,8H2/t10-,11-/m1/s1
InChIKeySCOPVIWORYVAMQ-GHMZBOCLSA-N
XLogP3.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenylpent-4-yne-2,3-diol
CID 54350652
(4R)-4-amino-5-phenylpent-1-yn-3-ol
CID 164658344
(1R)-1-(2,3,4,5,6-pentafluorophenyl)-2-phenylethanol
CID 10684746
(2S)-2-(hydroxymethylamino)-1-(methylamino)-3-phenylpropan-1-ol
CID 166808571
(1R)-1-fluoro-2-phenylethanol
CID 163366132
N-[(2S,3R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylpent-4-yn-2-yl]methanesulfonamide
CID 134884064
[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 20638367
1,1-difluoro-3-phenylpropan-2-ol
CID 15085378
[1-(2,3,4,5,6-pentafluorophenyl)-2-phenylethyl]hydrazine
CID 105283118
(3S)-2,3-dihydroxy-4-phenylbutanenitrile
CID 130918257
1-[4-(difluoromethyl)phenyl]-2-phenylethanol
CID 115524931
methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate
CID 102510278

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol?
The IUPAC name of (3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol (CID 101254025) is (3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol.
What is the SMILES notation for (3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol?
The canonical SMILES for (3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol is C#C[C@@H](O)[C@@H](Cc1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol?
The InChIKey is SCOPVIWORYVAMQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H12F5NO/c1-2-11(24)10(8-9-6-4-3-5-7-9)23-17-15(21)13(19)12(18)14(20)16(17)22/h1,3-7,10-11,23-24H,8H2/t10-,11-/m1/s1.
What are the key properties of (3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol?
(3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol has a molecular weight of 341.28 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2,3,4,5,6-pentafluoroanilino)-5-phenylpent-1-yn-3-ol is sourced from PubChem (CID 101254025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).