1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine

C11H13BrF3NO — CID 105156340

IUPAC1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine
SMILESCOc1ccc(Br)c(C(N)CCC(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO/c1-17-7-2-3-9(12)8(6-7)10(16)4-5-11(13,14)15/h2-3,6,10H,4-5,16H2,1H3
InChIKeyHVAKTCYLOWFWMI-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.80
Rot. Bonds4

About 1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine

1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine (PubChem CID 105156340) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine
PubChem CID105156340
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine
SMILESCOc1ccc(Br)c(C(N)CCC(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO/c1-17-7-2-3-9(12)8(6-7)10(16)4-5-11(13,14)15/h2-3,6,10H,4-5,16H2,1H3
InChIKeyHVAKTCYLOWFWMI-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(2-bromo-5-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171204828
(1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride
CID 171229245
1-(2-bromo-5-methoxyphenyl)-4-methylpentan-1-amine
CID 105126878
(1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine
CID 171224402
(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine
CID 130673057
(1S)-1-(2-bromo-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171224414
(1R)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171224399
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol
CID 171200659
1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 104992641
1-(2-bromo-5-methoxyphenyl)hex-4-yn-1-amine
CID 105181442
(3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol
CID 171248012
1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine
CID 112693724

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine (CID 105156340) is 1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine is COc1ccc(Br)c(C(N)CCC(F)(F)F)c1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is HVAKTCYLOWFWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c1-17-7-2-3-9(12)8(6-7)10(16)4-5-11(13,14)15/h2-3,6,10H,4-5,16H2,1H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine?
1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 312.13 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 105156340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).