6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine

C14H19BrF3NO — CID 107844502

IUPAC6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine
SMILESFC(F)(F)Oc1ccc(CNCCCCCCBr)cc1
InChIInChI=1S/C14H19BrF3NO/c15-9-3-1-2-4-10-19-11-12-5-7-13(8-6-12)20-14(16,17)18/h5-8,19H,1-4,9-11H2
InChIKeyYFLJLRMRIVNKEC-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.63
Rot. Bonds9

About 6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine

6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine (PubChem CID 107844502) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is 6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine.

Molecular Properties

Compound Name6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine
PubChem CID107844502
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Name6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine
SMILESFC(F)(F)Oc1ccc(CNCCCCCCBr)cc1
InChIInChI=1S/C14H19BrF3NO/c15-9-3-1-2-4-10-19-11-12-5-7-13(8-6-12)20-14(16,17)18/h5-8,19H,1-4,9-11H2
InChIKeyYFLJLRMRIVNKEC-UHFFFAOYSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
CID 103701703
N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28586305
4-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 106844754
3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 115575536
4-[(4-bromobutylamino)methyl]phenol
CID 106844801
(E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
CID 113236609
N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine
CID 158554259
2-pyridin-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28579124
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851
N,N-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 60926600
1-cyclobutyl-N-[[4-(trifluoromethoxy)phenyl]methyl]methanamine
CID 43298477

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine?
The IUPAC name of 6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine (CID 107844502) is 6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine.
What is the SMILES notation for 6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine?
The canonical SMILES for 6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine is FC(F)(F)Oc1ccc(CNCCCCCCBr)cc1.
What is the InChIKey of 6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine?
The InChIKey is YFLJLRMRIVNKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c15-9-3-1-2-4-10-19-11-12-5-7-13(8-6-12)20-14(16,17)18/h5-8,19H,1-4,9-11H2.
What are the key properties of 6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine?
6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine has a molecular weight of 354.21 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[[4-(trifluoromethoxy)phenyl]methyl]hexan-1-amine is sourced from PubChem (CID 107844502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).