4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine

C18H25BrF3NO2 — CID 143214311

IUPAC4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine
SMILESC/C=C(\NCCCC(C)(C)c1ccc(Br)c(OCOC)c1)C(F)(F)F
InChIInChI=1S/C18H25BrF3NO2/c1-5-16(18(20,21)22)23-10-6-9-17(2,3)13-7-8-14(19)15(11-13)25-12-24-4/h5,7-8,11,23H,6,9-10,12H2,1-4H3/b16-5-
InChIKeyXJBVAFSANAHDKA-BNCCVWRVSA-N
MW424.30 g/mol
LogP5.55
Rot. Bonds9

About 4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine

4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine (PubChem CID 143214311) has the molecular formula C18H25BrF3NO2 and a molecular weight of 424.30 g/mol. Its IUPAC name is 4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine.

Molecular Properties

Compound Name4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine
PubChem CID143214311
Molecular FormulaC18H25BrF3NO2
Molecular Weight424.30 g/mol
Exact Mass423.10
IUPAC Name4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine
SMILESC/C=C(\NCCCC(C)(C)c1ccc(Br)c(OCOC)c1)C(F)(F)F
InChIInChI=1S/C18H25BrF3NO2/c1-5-16(18(20,21)22)23-10-6-9-17(2,3)13-7-8-14(19)15(11-13)25-12-24-4/h5,7-8,11,23H,6,9-10,12H2,1-4H3/b16-5-
InChIKeyXJBVAFSANAHDKA-BNCCVWRVSA-N
XLogP5.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.30
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine?
The IUPAC name of 4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine (CID 143214311) is 4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine.
What is the SMILES notation for 4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine?
The canonical SMILES for 4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine is C/C=C(\NCCCC(C)(C)c1ccc(Br)c(OCOC)c1)C(F)(F)F.
What is the InChIKey of 4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine?
The InChIKey is XJBVAFSANAHDKA-BNCCVWRVSA-N. The full InChI is InChI=1S/C18H25BrF3NO2/c1-5-16(18(20,21)22)23-10-6-9-17(2,3)13-7-8-14(19)15(11-13)25-12-24-4/h5,7-8,11,23H,6,9-10,12H2,1-4H3/b16-5-.
What are the key properties of 4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine?
4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine has a molecular weight of 424.30 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-(methoxymethoxy)phenyl]-4-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]pentan-1-amine is sourced from PubChem (CID 143214311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).