2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol

C12H16F3NO2 — CID 65333064

IUPAC2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol
SMILESCC(Nc1ccc(OC(F)(F)F)cc1)C(C)(C)O
InChIInChI=1S/C12H16F3NO2/c1-8(11(2,3)17)16-9-4-6-10(7-5-9)18-12(13,14)15/h4-8,16-17H,1-3H3
InChIKeyMSAYTAJBSDEKRB-UHFFFAOYSA-N
MW263.26 g/mol
LogP3.16
Rot. Bonds4

About 2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol

2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol (PubChem CID 65333064) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol.

Molecular Properties

Compound Name2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol
PubChem CID65333064
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol
SMILESCC(Nc1ccc(OC(F)(F)F)cc1)C(C)(C)O
InChIInChI=1S/C12H16F3NO2/c1-8(11(2,3)17)16-9-4-6-10(7-5-9)18-12(13,14)15/h4-8,16-17H,1-3H3
InChIKeyMSAYTAJBSDEKRB-UHFFFAOYSA-N
XLogP3.16
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline
CID 43095630
1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 4303852
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
3-amino-2-[4-(trifluoromethoxy)anilino]propanoic acid
CID 114242256
N-[1-(furan-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 43193128
N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 83157081
ethane;N-methyl-4-(trifluoromethoxy)aniline
CID 143206092
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173
N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline
CID 55032953
(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863
[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide
CID 158447004
N-fluoro-4-(trifluoromethoxy)aniline
CID 142989818

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol?
The IUPAC name of 2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol (CID 65333064) is 2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol.
What is the SMILES notation for 2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol?
The canonical SMILES for 2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol is CC(Nc1ccc(OC(F)(F)F)cc1)C(C)(C)O.
What is the InChIKey of 2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol?
The InChIKey is MSAYTAJBSDEKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-8(11(2,3)17)16-9-4-6-10(7-5-9)18-12(13,14)15/h4-8,16-17H,1-3H3.
What are the key properties of 2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol?
2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol has a molecular weight of 263.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol is sourced from PubChem (CID 65333064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).