3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine

C13H17BrF3NO — CID 115818094

IUPAC3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
SMILESCCCNC(Cc1ccc(OC)c(Br)c1)C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-3-6-18-12(13(15,16)17)8-9-4-5-11(19-2)10(14)7-9/h4-5,7,12,18H,3,6,8H2,1-2H3
InChIKeyMSINZPZLCHAJFW-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.93
Rot. Bonds6

About 3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine

3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine (PubChem CID 115818094) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
PubChem CID115818094
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
SMILESCCCNC(Cc1ccc(OC)c(Br)c1)C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-3-6-18-12(13(15,16)17)8-9-4-5-11(19-2)10(14)7-9/h4-5,7,12,18H,3,6,8H2,1-2H3
InChIKeyMSINZPZLCHAJFW-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 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 ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-4-methyl-N-propylpentan-2-amine
CID 63412972
1-(3-bromo-4-methoxyphenyl)-3-methoxy-N-propylbutan-2-amine
CID 79616476
1-(3-fluoro-4-methoxyphenyl)-3-N,3-N,3-trimethyl-2-N-propylbutane-2,3-diamine
CID 79047153
N-[2-(3-bromo-4-methoxyphenyl)-1-cyclopentylethyl]propan-1-amine
CID 63417125
1-(3-bromo-4-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-2-amine
CID 115817955
1-(3-fluoro-4-methoxyphenyl)-3-methoxy-3-methyl-N-propylbutan-2-amine
CID 79198045
2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine
CID 62531151
3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
CID 114013366
3-(3-ethenyl-4-methoxyphenyl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 168924245
1-(3-bromo-4-methoxyphenyl)-3-ethyl-2-hydrazinyl-N,N-dimethylpentan-3-amine
CID 105241620
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 63503843

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine (CID 115818094) is 3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine is CCCNC(Cc1ccc(OC)c(Br)c1)C(F)(F)F.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine?
The InChIKey is MSINZPZLCHAJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-3-6-18-12(13(15,16)17)8-9-4-5-11(19-2)10(14)7-9/h4-5,7,12,18H,3,6,8H2,1-2H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine?
3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine has a molecular weight of 340.18 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine is sourced from PubChem (CID 115818094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).