4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine

C11H13BrF3NO — CID 132588811

IUPAC4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine
SMILESCOc1cc(Br)ccc1CCC(N)C(F)(F)F
InChIInChI=1S/C11H13BrF3NO/c1-17-9-6-8(12)4-2-7(9)3-5-10(16)11(13,14)15/h2,4,6,10H,3,5,16H2,1H3
InChIKeyOVOFCHJBJAJUNZ-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.28
Rot. Bonds4

About 4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine

4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine (PubChem CID 132588811) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine.

Molecular Properties

Compound Name4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine
PubChem CID132588811
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine
SMILESCOc1cc(Br)ccc1CCC(N)C(F)(F)F
InChIInChI=1S/C11H13BrF3NO/c1-17-9-6-8(12)4-2-7(9)3-5-10(16)11(13,14)15/h2,4,6,10H,3,5,16H2,1H3
InChIKeyOVOFCHJBJAJUNZ-UHFFFAOYSA-N
XLogP3.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-methoxyphenyl)ethanol
CID 66580015
(2R)-4-(5-bromo-2-methoxyphenyl)butan-2-amine
CID 94231283
1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine
CID 132588692
(1R)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
CID 171204798
(1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
CID 171224371
1-(5-bromo-2-methoxyphenyl)-3-ethoxy-3-ethylpentan-2-amine
CID 116759645
(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine
CID 131036792
1-(4-bromo-2-methoxyphenyl)-N,N-dimethylmethanamine
CID 117219351
3-(5-bromo-2-methoxyphenyl)-1-cyclopropylpropan-1-amine
CID 63355272
2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110029294
4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene
CID 75503099
4-(2,5-difluorophenyl)-1,1,1-trifluorobutan-2-amine
CID 117046746

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine?
The IUPAC name of 4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine (CID 132588811) is 4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine.
What is the SMILES notation for 4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine?
The canonical SMILES for 4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine is COc1cc(Br)ccc1CCC(N)C(F)(F)F.
What is the InChIKey of 4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine?
The InChIKey is OVOFCHJBJAJUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c1-17-9-6-8(12)4-2-7(9)3-5-10(16)11(13,14)15/h2,4,6,10H,3,5,16H2,1H3.
What are the key properties of 4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine?
4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine has a molecular weight of 312.13 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine is sourced from PubChem (CID 132588811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).