N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine

C14H19BrF3NO2 — CID 102715012

IUPACN-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCCOc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H19BrF3NO2/c1-10(2)5-6-19-7-8-20-11-3-4-13(12(15)9-11)21-14(16,17)18/h3-4,9-10,19H,5-8H2,1-2H3
InChIKeyHFFVPBLRVLPQKO-UHFFFAOYSA-N
MW370.21 g/mol
LogP4.36
Rot. Bonds8

About N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine

N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine (PubChem CID 102715012) has the molecular formula C14H19BrF3NO2 and a molecular weight of 370.21 g/mol. Its IUPAC name is N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine
PubChem CID102715012
Molecular FormulaC14H19BrF3NO2
Molecular Weight370.21 g/mol
Exact Mass369.06
IUPAC NameN-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCCOc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H19BrF3NO2/c1-10(2)5-6-19-7-8-20-11-3-4-13(12(15)9-11)21-14(16,17)18/h3-4,9-10,19H,5-8H2,1-2H3
InChIKeyHFFVPBLRVLPQKO-UHFFFAOYSA-N
XLogP4.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]cyclopentanamine
CID 102715022
2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene
CID 102714644
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine
CID 102714329
2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
CID 102714755
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene
CID 102714406
4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714204
N-[3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropyl]cyclopropanamine
CID 102714913
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 63517078
2-bromo-4-hept-6-enoxy-1-(trifluoromethoxy)benzene
CID 107007309

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine?
The IUPAC name of N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine (CID 102715012) is N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine is CC(C)CCNCCOc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine?
The InChIKey is HFFVPBLRVLPQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO2/c1-10(2)5-6-19-7-8-20-11-3-4-13(12(15)9-11)21-14(16,17)18/h3-4,9-10,19H,5-8H2,1-2H3.
What are the key properties of N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine?
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine has a molecular weight of 370.21 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 102715012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).