(1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol

C10H7F8NO — CID 171236922

IUPAC(1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
SMILESN[C@@H](C[C@@H](O)c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
InChIInChI=1S/C10H7F8NO/c11-5-4(2(20)1-3(19)10(16,17)18)6(12)8(14)9(15)7(5)13/h2-3,20H,1,19H2/t2-,3+/m1/s1
InChIKeyQDLMIRNCCRKYPS-GBXIJSLDSA-N
MW309.16 g/mol
LogP2.70
Rot. Bonds3

About (1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol

(1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol (PubChem CID 171236922) has the molecular formula C10H7F8NO and a molecular weight of 309.16 g/mol. Its IUPAC name is (1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol.

Molecular Properties

Compound Name(1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
PubChem CID171236922
Molecular FormulaC10H7F8NO
Molecular Weight309.16 g/mol
Exact Mass309.04
IUPAC Name(1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
SMILESN[C@@H](C[C@@H](O)c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
InChIInChI=1S/C10H7F8NO/c11-5-4(2(20)1-3(19)10(16,17)18)6(12)8(14)9(15)7(5)13/h2-3,20H,1,19H2/t2-,3+/m1/s1
InChIKeyQDLMIRNCCRKYPS-GBXIJSLDSA-N
XLogP2.70
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.70
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,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride
CID 171237075
(1S,3S)-3-amino-1-(2,6-difluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237213
(1R,3S)-3-amino-1-(2-chloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171236880
(1R,3S)-3-amino-1-(2-chloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236881
(1R,3R)-3-amino-1-(2,3-difluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237818
(1S,3S)-3-amino-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237203
(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol
CID 171237196
(1R,3S)-3-amino-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236897
(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol
CID 171237284
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237589
(1R,3R)-3-amino-4,4,4-trifluoro-1-(2,4,6-trimethoxyphenyl)butan-1-ol;hydrochloride
CID 171237897
4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
CID 115808677

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol?
The IUPAC name of (1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol (CID 171236922) is (1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol.
What is the SMILES notation for (1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol?
The canonical SMILES for (1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol is N[C@@H](C[C@@H](O)c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F.
What is the InChIKey of (1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol?
The InChIKey is QDLMIRNCCRKYPS-GBXIJSLDSA-N. The full InChI is InChI=1S/C10H7F8NO/c11-5-4(2(20)1-3(19)10(16,17)18)6(12)8(14)9(15)7(5)13/h2-3,20H,1,19H2/t2-,3+/m1/s1.
What are the key properties of (1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol?
(1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol has a molecular weight of 309.16 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol is sourced from PubChem (CID 171236922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).