3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline

C12H15BrF3NO — CID 113493159

IUPAC3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline
SMILESCCOCC(C)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15BrF3NO/c1-3-18-7-8(2)17-11-5-9(12(14,15)16)4-10(13)6-11/h4-6,8,17H,3,7H2,1-2H3
InChIKeyLXOJTTWPESSBJB-UHFFFAOYSA-N
MW326.16 g/mol
LogP4.30
Rot. Bonds5

About 3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline

3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline (PubChem CID 113493159) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline
PubChem CID113493159
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline
SMILESCCOCC(C)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15BrF3NO/c1-3-18-7-8(2)17-11-5-9(12(14,15)16)4-10(13)6-11/h4-6,8,17H,3,7H2,1-2H3
InChIKeyLXOJTTWPESSBJB-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-propan-2-yl-5-(trifluoromethyl)aniline
CID 65491386
methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate
CID 65489041
3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline
CID 65489006
3-bromo-N-(2-ethoxyethyl)-5-(trifluoromethyl)aniline
CID 65490231
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline
CID 65490812
3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 65490001
3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline
CID 65490632
3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline
CID 107907159
3-bromo-N-(2-propoxyethyl)-5-(trifluoromethyl)aniline
CID 106452141
3-bromo-N-(2-ethylbutyl)-5-(trifluoromethyl)aniline
CID 65491796
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylpentanamide
CID 65490224
2-[3-bromo-5-(trifluoromethyl)anilino]-N-tert-butylpropanamide
CID 65489625

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline (CID 113493159) is 3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline is CCOCC(C)Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline?
The InChIKey is LXOJTTWPESSBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-3-18-7-8(2)17-11-5-9(12(14,15)16)4-10(13)6-11/h4-6,8,17H,3,7H2,1-2H3.
What are the key properties of 3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline?
3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline has a molecular weight of 326.16 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 113493159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).