2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol

C13H17BrF3NO — CID 107289794

IUPAC2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol
SMILESCCCCN(CCO)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-2-3-6-18(7-8-19)12-9-10(14)4-5-11(12)13(15,16)17/h4-5,9,19H,2-3,6-8H2,1H3
InChIKeyKAGMXHHTJSMUDB-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.07
Rot. Bonds6

About 2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol

2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol (PubChem CID 107289794) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol
PubChem CID107289794
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol
SMILESCCCCN(CCO)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-2-3-6-18(7-8-19)12-9-10(14)4-5-11(12)13(15,16)17/h4-5,9,19H,2-3,6-8H2,1H3
InChIKeyKAGMXHHTJSMUDB-UHFFFAOYSA-N
XLogP4.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-bromo-N-ethyl-2-(trifluoromethyl)anilino]ethanol
CID 65483629
3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol
CID 107289791
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285509
4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline
CID 107079764
N'-butyl-N'-[2-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 55218520
2-(2-amino-4-bromo-N-propylanilino)ethanol
CID 61424928
2-[5-bromo-2-(ethylaminomethyl)-N-propylanilino]ethanol
CID 61424896
5-bromo-2-(dibutylamino)benzenecarboximidamide
CID 114892850
1-[4-[butyl(2-hydroxyethyl)amino]-3-fluorophenyl]ethanol
CID 61445859
2-[5-bromo-2-[1-(ethylamino)ethyl]-N-propylanilino]ethanol
CID 82971735
2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285503

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol?
The IUPAC name of 2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol (CID 107289794) is 2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol.
What is the SMILES notation for 2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol?
The canonical SMILES for 2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol is CCCCN(CCO)c1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol?
The InChIKey is KAGMXHHTJSMUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-2-3-6-18(7-8-19)12-9-10(14)4-5-11(12)13(15,16)17/h4-5,9,19H,2-3,6-8H2,1H3.
What are the key properties of 2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol?
2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol has a molecular weight of 340.18 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol is sourced from PubChem (CID 107289794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).