3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol

C13H17BrF3NO — CID 107289791

IUPAC3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol
SMILESCC(C)N(CCCO)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-9(2)18(6-3-7-19)12-8-10(14)4-5-11(12)13(15,16)17/h4-5,8-9,19H,3,6-7H2,1-2H3
InChIKeyDNKRRLXYNICRHM-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.07
Rot. Bonds5

About 3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol

3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol (PubChem CID 107289791) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol.

Molecular Properties

Compound Name3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol
PubChem CID107289791
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol
SMILESCC(C)N(CCCO)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-9(2)18(6-3-7-19)12-8-10(14)4-5-11(12)13(15,16)17/h4-5,8-9,19H,3,6-7H2,1-2H3
InChIKeyDNKRRLXYNICRHM-UHFFFAOYSA-N
XLogP4.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 114903982
2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol
CID 107289794
3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 63070706
4-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 107332877
2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid
CID 65484967
2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol
CID 113326013
3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285477
3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285509
3-(2-amino-4-bromo-5-fluoro-N-propan-2-ylanilino)propan-1-ol
CID 66109547
2-[4-bromo-N-ethyl-2-(trifluoromethyl)anilino]ethanol
CID 65483629
4-bromo-N-(3-bromopropyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 107333532
2-[5-bromo-2-[1-(ethylamino)ethyl]-N-propan-2-ylanilino]ethanol
CID 82968775

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol?
The IUPAC name of 3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol (CID 107289791) is 3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol.
What is the SMILES notation for 3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol?
The canonical SMILES for 3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol is CC(C)N(CCCO)c1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol?
The InChIKey is DNKRRLXYNICRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-9(2)18(6-3-7-19)12-8-10(14)4-5-11(12)13(15,16)17/h4-5,8-9,19H,3,6-7H2,1-2H3.
What are the key properties of 3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol?
3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol has a molecular weight of 340.18 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol is sourced from PubChem (CID 107289791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).