2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol

C9H8F5NO — CID 131370592

IUPAC2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol
SMILESNC(CO)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H8F5NO/c10-5-4(1-3(15)2-16)6(11)8(13)9(14)7(5)12/h3,16H,1-2,15H2
InChIKeyLKEXIRSNWRRFOR-UHFFFAOYSA-N
MW241.16 g/mol
LogP1.24
Rot. Bonds3

About 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol

2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol (PubChem CID 131370592) has the molecular formula C9H8F5NO and a molecular weight of 241.16 g/mol. Its IUPAC name is 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol.

Molecular Properties

Compound Name2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol
PubChem CID131370592
Molecular FormulaC9H8F5NO
Molecular Weight241.16 g/mol
Exact Mass241.05
IUPAC Name2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol
SMILESNC(CO)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H8F5NO/c10-5-4(1-3(15)2-16)6(11)8(13)9(14)7(5)12/h3,16H,1-2,15H2
InChIKeyLKEXIRSNWRRFOR-UHFFFAOYSA-N
XLogP1.24
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.24
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'}

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Related Compounds

1-(2,3,4,5,6-pentafluorophenyl)butan-2-amine;hydrochloride
CID 170888418
(2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol
CID 125488813
2-amino-3-(2-chloro-3,6-difluorophenyl)propan-1-ol
CID 131211507
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
(2S)-2-amino-3-(2-chloro-6-fluorophenyl)propan-1-ol
CID 28804612
(2R)-2-amino-3-(3,5-difluorophenyl)propan-1-ol
CID 162341885
2-amino-3-(2,3,4-trifluorophenyl)propan-1-ol;hydrochloride
CID 170892136
2-amino-3-(2,6-dichlorophenyl)propan-1-ol
CID 18387991
2-amino-3-(2,4,5-trifluorophenyl)propan-1-ol
CID 130874631
2-amino-3-(2,4,6-trimethylphenyl)propan-1-ol;hydrochloride
CID 170891844
methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 101254034
2-amino-3-(4,6-dichloropyrimidin-5-yl)propan-1-ol;hydrochloride
CID 170892708

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol?
The IUPAC name of 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol (CID 131370592) is 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol.
What is the SMILES notation for 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol?
The canonical SMILES for 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol is NC(CO)Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol?
The InChIKey is LKEXIRSNWRRFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5NO/c10-5-4(1-3(15)2-16)6(11)8(13)9(14)7(5)12/h3,16H,1-2,15H2.
What are the key properties of 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol?
2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol has a molecular weight of 241.16 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3,4,5,6-pentafluorophenyl)propan-1-ol is sourced from PubChem (CID 131370592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).