2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine

C14H19BrF3NO — CID 62515575

IUPAC2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCNCC(CCOCC(F)(F)F)Cc1ccc(Br)cc1
InChIInChI=1S/C14H19BrF3NO/c1-19-9-12(6-7-20-10-14(16,17)18)8-11-2-4-13(15)5-3-11/h2-5,12,19H,6-10H2,1H3
InChIKeyYIKVUJPFNRVLFA-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.80
Rot. Bonds8

About 2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine

2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 62515575) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID62515575
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Name2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCNCC(CCOCC(F)(F)F)Cc1ccc(Br)cc1
InChIInChI=1S/C14H19BrF3NO/c1-19-9-12(6-7-20-10-14(16,17)18)8-11-2-4-13(15)5-3-11/h2-5,12,19H,6-10H2,1H3
InChIKeyYIKVUJPFNRVLFA-UHFFFAOYSA-N
XLogP3.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine (CID 62515575) is 2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine is CNCC(CCOCC(F)(F)F)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is YIKVUJPFNRVLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-19-9-12(6-7-20-10-14(16,17)18)8-11-2-4-13(15)5-3-11/h2-5,12,19H,6-10H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 354.21 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 62515575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).