2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine

C11H13BrF3NO — CID 103366836

IUPAC2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1cc(OCC(CN)C(F)(F)F)ccc1Br
InChIInChI=1S/C11H13BrF3NO/c1-7-4-9(2-3-10(7)12)17-6-8(5-16)11(13,14)15/h2-4,8H,5-6,16H2,1H3
InChIKeyGJKREWKAZOGXGW-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.27
Rot. Bonds4

About 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine

2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 103366836) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID103366836
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1cc(OCC(CN)C(F)(F)F)ccc1Br
InChIInChI=1S/C11H13BrF3NO/c1-7-4-9(2-3-10(7)12)17-6-8(5-16)11(13,14)15/h2-4,8H,5-6,16H2,1H3
InChIKeyGJKREWKAZOGXGW-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol
CID 106933180
2-(2,3-dihydro-1H-inden-5-yloxymethyl)-3,3,3-trifluoropropan-1-amine
CID 103366723
3,3,3-trifluoro-2-[(2,4,6-trimethylphenoxy)methyl]propan-1-amine
CID 103366783
3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338
1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene
CID 83141135
1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol
CID 83135640
N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25167951
2-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropentan-3-amine
CID 83133335
[3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorophenyl]methanamine
CID 107114188
2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine
CID 103067433
2-(4-bromo-3-methylphenoxy)-2,2-difluoroacetohydrazide
CID 83135008
2-[(2-chloro-4-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366797

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine (CID 103366836) is 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine is Cc1cc(OCC(CN)C(F)(F)F)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is GJKREWKAZOGXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c1-7-4-9(2-3-10(7)12)17-6-8(5-16)11(13,14)15/h2-4,8H,5-6,16H2,1H3.
What are the key properties of 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine?
2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 312.13 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 103366836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).