1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine

C14H19BrF3NO — CID 105044648

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine
SMILESCNC(c1cc(C(F)(F)F)ccc1Br)C(C)CCOC
InChIInChI=1S/C14H19BrF3NO/c1-9(6-7-20-3)13(19-2)11-8-10(14(16,17)18)4-5-12(11)15/h4-5,8-9,13,19H,6-7H2,1-3H3
InChIKeyORXRUELATHXSEU-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.40
Rot. Bonds6

About 1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine

1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine (PubChem CID 105044648) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine
PubChem CID105044648
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine
SMILESCNC(c1cc(C(F)(F)F)ccc1Br)C(C)CCOC
InChIInChI=1S/C14H19BrF3NO/c1-9(6-7-20-3)13(19-2)11-8-10(14(16,17)18)4-5-12(11)15/h4-5,8-9,13,19H,6-7H2,1-3H3
InChIKeyORXRUELATHXSEU-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylpentan-1-amine
CID 115832928
N-ethyl-4-methoxy-2-methyl-1-[4-(trifluoromethyl)phenyl]butan-1-amine
CID 105044213
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
1-[2-bromo-5-(trifluoromethyl)phenyl]-3-ethyl-N-methylpentan-1-amine
CID 105028352
4-methoxy-2-methyl-N-propyl-1-[4-(trifluoromethyl)phenyl]butan-1-amine
CID 105044369
1-[2-(difluoromethoxy)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine
CID 105044561
1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
CID 167890837
(2S)-2-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-1-ol
CID 167970384
1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 104992641
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine
CID 105006106
1-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyclobutyl-N-methylmethanamine
CID 105049563
methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865308

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine (CID 105044648) is 1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine is CNC(c1cc(C(F)(F)F)ccc1Br)C(C)CCOC.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine?
The InChIKey is ORXRUELATHXSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-9(6-7-20-3)13(19-2)11-8-10(14(16,17)18)4-5-12(11)15/h4-5,8-9,13,19H,6-7H2,1-3H3.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine?
1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine has a molecular weight of 354.21 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine is sourced from PubChem (CID 105044648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).