(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol

C8H5ClF3NO3 — CID 124549223

IUPAC(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol
SMILESO=[N+]([O-])c1cc([C@H](O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C8H5ClF3NO3/c9-5-2-1-4(3-6(5)13(15)16)7(14)8(10,11)12/h1-3,7,14H/t7-/m0/s1
InChIKeyYBDSSQNQHMOOKM-ZETCQYMHSA-N
MW255.58 g/mol
LogP2.84
Rot. Bonds2

About (1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol

(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol (PubChem CID 124549223) has the molecular formula C8H5ClF3NO3 and a molecular weight of 255.58 g/mol. Its IUPAC name is (1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol
PubChem CID124549223
Molecular FormulaC8H5ClF3NO3
Molecular Weight255.58 g/mol
Exact Mass254.99
IUPAC Name(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol
SMILESO=[N+]([O-])c1cc([C@H](O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C8H5ClF3NO3/c9-5-2-1-4(3-6(5)13(15)16)7(14)8(10,11)12/h1-3,7,14H/t7-/m0/s1
InChIKeyYBDSSQNQHMOOKM-ZETCQYMHSA-N
XLogP2.84
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.58
LogP ≤ 52.84
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'}

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Related Compounds

2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol
CID 130274799
(3S)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171248472
(3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241749
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
CID 131600174
(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethanamine;hydrochloride
CID 171225891
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
CID 171268516
(1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine
CID 171313698
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241739
4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
CID 171879912
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 171225892
2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037
(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol
CID 171262865

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol (CID 124549223) is (1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol is O=[N+]([O-])c1cc([C@H](O)C(F)(F)F)ccc1Cl.
What is the InChIKey of (1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol?
The InChIKey is YBDSSQNQHMOOKM-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H5ClF3NO3/c9-5-2-1-4(3-6(5)13(15)16)7(14)8(10,11)12/h1-3,7,14H/t7-/m0/s1.
What are the key properties of (1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol?
(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol has a molecular weight of 255.58 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 124549223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).