2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol

C11H13BrF3NO2 — CID 114155567

IUPAC2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol
SMILESCOCC(CO)Nc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3NO2/c1-18-6-8(5-17)16-10-3-2-7(4-9(10)12)11(13,14)15/h2-4,8,16-17H,5-6H2,1H3
InChIKeyXOZWNPMNBXUDNR-UHFFFAOYSA-N
MW328.13 g/mol
LogP2.89
Rot. Bonds5

About 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol

2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol (PubChem CID 114155567) has the molecular formula C11H13BrF3NO2 and a molecular weight of 328.13 g/mol. Its IUPAC name is 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol.

Molecular Properties

Compound Name2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol
PubChem CID114155567
Molecular FormulaC11H13BrF3NO2
Molecular Weight328.13 g/mol
Exact Mass327.01
IUPAC Name2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol
SMILESCOCC(CO)Nc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3NO2/c1-18-6-8(5-17)16-10-3-2-7(4-9(10)12)11(13,14)15/h2-4,8,16-17H,5-6H2,1H3
InChIKeyXOZWNPMNBXUDNR-UHFFFAOYSA-N
XLogP2.89
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol
CID 115511777
2-[5-bromo-2-(trifluoromethyl)anilino]-3-methoxypropan-1-ol
CID 106186614
2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine
CID 115511929
2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine
CID 115511911
2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 115512308
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
1-(1-hydroxy-3-methoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 106184189
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557
2-[(5-amino-1-methoxypentan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 103390794
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
2-bromo-1-(methoxymethyl)-4-(trifluoromethyl)benzene
CID 91883137
N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline
CID 115511995

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol?
The IUPAC name of 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol (CID 114155567) is 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol.
What is the SMILES notation for 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol?
The canonical SMILES for 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol is COCC(CO)Nc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol?
The InChIKey is XOZWNPMNBXUDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO2/c1-18-6-8(5-17)16-10-3-2-7(4-9(10)12)11(13,14)15/h2-4,8,16-17H,5-6H2,1H3.
What are the key properties of 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol?
2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol has a molecular weight of 328.13 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(trifluoromethyl)anilino]-3-methoxypropan-1-ol is sourced from PubChem (CID 114155567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).