(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride

C9H6ClF8NO — CID 171161915

IUPAC(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride
SMILESCl.N[C@@H](c1c(F)c(F)c(F)c(F)c1F)[C@H](O)C(F)(F)F
InChIInChI=1S/C9H5F8NO.ClH/c10-2-1(7(18)8(19)9(15,16)17)3(11)5(13)6(14)4(2)12;/h7-8,19H,18H2;1H/t7-,8-;/m0./s1
InChIKeyTXMQOJOIBRQRLQ-WSZWBAFRSA-N
MW331.59 g/mol
LogP2.73
Rot. Bonds2

About (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride

(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride (PubChem CID 171161915) has the molecular formula C9H6ClF8NO and a molecular weight of 331.59 g/mol. Its IUPAC name is (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride
PubChem CID171161915
Molecular FormulaC9H6ClF8NO
Molecular Weight331.59 g/mol
Exact Mass331.00
IUPAC Name(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride
SMILESCl.N[C@@H](c1c(F)c(F)c(F)c(F)c1F)[C@H](O)C(F)(F)F
InChIInChI=1S/C9H5F8NO.ClH/c10-2-1(7(18)8(19)9(15,16)17)3(11)5(13)6(14)4(2)12;/h7-8,19H,18H2;1H/t7-,8-;/m0./s1
InChIKeyTXMQOJOIBRQRLQ-WSZWBAFRSA-N
XLogP2.73
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.59
LogP ≤ 52.73
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

(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol
CID 171161912
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CID 171265878
(2R,3R)-3-amino-3-(2,6-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171262249
(2R,3R)-3-amino-3-(2-chloro-3,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171263961
(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171269606
(1S,2R)-2-amino-1-cyclopropyl-2-(2,3,4,5,6-pentafluorophenyl)ethanol;hydrochloride
CID 171160472
(2S,3S)-3-amino-1,1,1-trifluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]propan-2-ol
CID 171269053
(1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
CID 171236922
(2S,3S)-3-amino-3-(2,3-difluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171161694
(2R,3S)-3-amino-1,1,1-trifluorobutan-2-ol;hydrochloride
CID 24797122
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride
CID 171161014
(2S,3S)-3-amino-1,1,1-trifluoro-3-(3-fluoro-2-methylphenyl)propan-2-ol;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride?
The IUPAC name of (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride (CID 171161915) is (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride.
What is the SMILES notation for (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride?
The canonical SMILES for (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride is Cl.N[C@@H](c1c(F)c(F)c(F)c(F)c1F)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride?
The InChIKey is TXMQOJOIBRQRLQ-WSZWBAFRSA-N. The full InChI is InChI=1S/C9H5F8NO.ClH/c10-2-1(7(18)8(19)9(15,16)17)3(11)5(13)6(14)4(2)12;/h7-8,19H,18H2;1H/t7-,8-;/m0./s1.
What are the key properties of (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride?
(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride has a molecular weight of 331.59 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,4,5,6-pentafluorophenyl)propan-2-ol;hydrochloride is sourced from PubChem (CID 171161915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).