3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline

C13H15BrF3NO2 — CID 107335961

IUPAC3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
SMILESCC(Nc1ccc(OC(F)(F)F)c(Br)c1)C1CCOC1
InChIInChI=1S/C13H15BrF3NO2/c1-8(9-4-5-19-7-9)18-10-2-3-12(11(14)6-10)20-13(15,16)17/h2-3,6,8-9,18H,4-5,7H2,1H3
InChIKeyBKZSXINLKHZFCU-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.18
Rot. Bonds4

About 3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline

3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline (PubChem CID 107335961) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
PubChem CID107335961
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
SMILESCC(Nc1ccc(OC(F)(F)F)c(Br)c1)C1CCOC1
InChIInChI=1S/C13H15BrF3NO2/c1-8(9-4-5-19-7-9)18-10-2-3-12(11(14)6-10)20-13(15,16)17/h2-3,6,8-9,18H,4-5,7H2,1H3
InChIKeyBKZSXINLKHZFCU-UHFFFAOYSA-N
XLogP4.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 115916988
4-fluoro-3-methoxy-N-[1-(oxolan-3-yl)ethyl]aniline
CID 114838689
3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335837
N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine
CID 107335872
3-(2,2-difluoroethoxy)-4-methyl-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]aniline
CID 124628141
3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline
CID 115917798
5-bromo-N-[1-(oxolan-3-yl)ethyl]pyridin-3-amine
CID 115922851
2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine
CID 115929193
4-fluoro-2-methoxy-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115916579
3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline
CID 107335831
3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115886075
2-cyclopropyl-N-[1-(oxolan-3-yl)ethyl]-1,3-benzoxazol-5-amine
CID 115918873

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline (CID 107335961) is 3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline is CC(Nc1ccc(OC(F)(F)F)c(Br)c1)C1CCOC1.
What is the InChIKey of 3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline?
The InChIKey is BKZSXINLKHZFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-8(9-4-5-19-7-9)18-10-2-3-12(11(14)6-10)20-13(15,16)17/h2-3,6,8-9,18H,4-5,7H2,1H3.
What are the key properties of 3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline?
3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline has a molecular weight of 354.17 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107335961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).