1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol

C12H15ClF3NO2 — CID 168638588

IUPAC1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol
SMILESCc1ccc(NCC(O)CCl)c(OCC(F)(F)F)c1
InChIInChI=1S/C12H15ClF3NO2/c1-8-2-3-10(17-6-9(18)5-13)11(4-8)19-7-12(14,15)16/h2-4,9,17-18H,5-7H2,1H3
InChIKeyOFTVEFXYKWYQNJ-UHFFFAOYSA-N
MW297.70 g/mol
LogP2.95
Rot. Bonds6

About 1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol

1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol (PubChem CID 168638588) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is 1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol
PubChem CID168638588
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC Name1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol
SMILESCc1ccc(NCC(O)CCl)c(OCC(F)(F)F)c1
InChIInChI=1S/C12H15ClF3NO2/c1-8-2-3-10(17-6-9(18)5-13)11(4-8)19-7-12(14,15)16/h2-4,9,17-18H,5-7H2,1H3
InChIKeyOFTVEFXYKWYQNJ-UHFFFAOYSA-N
XLogP2.95
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-chloro-2-hydroxypropyl)amino]-4-methylphenyl]acetamide
CID 168636852
1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 111474236
1-(2-hydroxy-3-methoxypropyl)-1-methyl-3-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 86838076
2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 168522088
3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol
CID 168595342
4-amino-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 119302270
4-acetamido-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 60575123
3-methoxy-4-methyl-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 60575314
N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-3-phenylprop-2-enamide
CID 76869273
2-(2-methoxyethylamino)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride
CID 119746938
ethane;1-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene
CID 145227334
2-(1-hydroxycyclohexyl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 111331984

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol (CID 168638588) is 1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol is Cc1ccc(NCC(O)CCl)c(OCC(F)(F)F)c1.
What is the InChIKey of 1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol?
The InChIKey is OFTVEFXYKWYQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2/c1-8-2-3-10(17-6-9(18)5-13)11(4-8)19-7-12(14,15)16/h2-4,9,17-18H,5-7H2,1H3.
What are the key properties of 1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol?
1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol has a molecular weight of 297.70 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-methyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-ol is sourced from PubChem (CID 168638588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).