(1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol

C12H11F6NO3 — CID 53363737

IUPAC(1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol
SMILESCC[C@H]([C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C12H11F6NO3/c1-2-9(19(21)22)10(20)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5,9-10,20H,2H2,1H3/t9-,10-/m1/s1
InChIKeyKTTAAYSEQKRKFA-NXEZZACHSA-N
MW331.21 g/mol
LogP3.81
Rot. Bonds4

About (1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol

(1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol (PubChem CID 53363737) has the molecular formula C12H11F6NO3 and a molecular weight of 331.21 g/mol. Its IUPAC name is (1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol
PubChem CID53363737
Molecular FormulaC12H11F6NO3
Molecular Weight331.21 g/mol
Exact Mass331.06
IUPAC Name(1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol
SMILESCC[C@H]([C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C12H11F6NO3/c1-2-9(19(21)22)10(20)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5,9-10,20H,2H2,1H3/t9-,10-/m1/s1
InChIKeyKTTAAYSEQKRKFA-NXEZZACHSA-N
XLogP3.81
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818802
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide
CID 170831023
2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
CID 23225987
2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride
CID 23225989
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate
CID 86603441
[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-hydroxypropan-2-yl]carbamic acid
CID 87638740
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 97294480
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
2-[3,5-bis(trifluoromethyl)phenyl]hexan-3-ol
CID 83052238

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol?
The IUPAC name of (1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol (CID 53363737) is (1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol.
What is the SMILES notation for (1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol?
The canonical SMILES for (1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol is CC[C@H]([C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[N+](=O)[O-].
What is the InChIKey of (1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol?
The InChIKey is KTTAAYSEQKRKFA-NXEZZACHSA-N. The full InChI is InChI=1S/C12H11F6NO3/c1-2-9(19(21)22)10(20)6-3-7(11(13,14)15)5-8(4-6)12(16,17)18/h3-5,9-10,20H,2H2,1H3/t9-,10-/m1/s1.
What are the key properties of (1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol?
(1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol has a molecular weight of 331.21 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol is sourced from PubChem (CID 53363737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).