1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol

C9H5Cl3F3NO3 — CID 86682593

IUPAC1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol
SMILESO=[N+]([O-])CC(O)(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H5Cl3F3NO3/c10-5-1-4(2-6(11)7(5)12)8(17,3-16(18)19)9(13,14)15/h1-2,17H,3H2
InChIKeyMKSRHUXTYGSXKE-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.67
Rot. Bonds3

About 1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol

1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol (PubChem CID 86682593) has the molecular formula C9H5Cl3F3NO3 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol
PubChem CID86682593
Molecular FormulaC9H5Cl3F3NO3
Molecular Weight338.50 g/mol
Exact Mass336.93
IUPAC Name1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol
SMILESO=[N+]([O-])CC(O)(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H5Cl3F3NO3/c10-5-1-4(2-6(11)7(5)12)8(17,3-16(18)19)9(13,14)15/h1-2,17H,3H2
InChIKeyMKSRHUXTYGSXKE-UHFFFAOYSA-N
XLogP3.67
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol
CID 166448315
1-(3-bromo-4-fluorophenyl)-4,4,4-trifluoro-3-(nitromethyl)-3-(3,4,5-trichlorophenyl)butan-1-one
CID 56949546
2-(3,5-dichlorophenyl)-1,1,1-trifluorobutan-2-ol
CID 83950177
3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide
CID 125497346
methyl 3-methyl-5-[4,4,4-trifluoro-3-hydroxy-3-(3,4,5-trichlorophenyl)butanoyl]furan-2-carboxylate
CID 86681292
1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314003
1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea
CID 125497160
(2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol
CID 125498097
(2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol
CID 134944064
1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol
CID 166448616
1-chloro-1,1-difluoro-2-nitroethane
CID 13345479
N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide
CID 125497846

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol (CID 86682593) is 1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol is O=[N+]([O-])CC(O)(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol?
The InChIKey is MKSRHUXTYGSXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3F3NO3/c10-5-1-4(2-6(11)7(5)12)8(17,3-16(18)19)9(13,14)15/h1-2,17H,3H2.
What are the key properties of 1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol?
1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol has a molecular weight of 338.50 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-nitro-2-(3,4,5-trichlorophenyl)propan-2-ol is sourced from PubChem (CID 86682593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).