4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline

C13H15BrF3NO — CID 60790809

IUPAC4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCC1CCCCO1
InChIInChI=1S/C13H15BrF3NO/c14-9-4-5-12(11(7-9)13(15,16)17)18-8-10-3-1-2-6-19-10/h4-5,7,10,18H,1-3,6,8H2
InChIKeyLFNFCHZPIUCSIO-UHFFFAOYSA-N
MW338.17 g/mol
LogP4.45
Rot. Bonds3

About 4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline

4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline (PubChem CID 60790809) has the molecular formula C13H15BrF3NO and a molecular weight of 338.17 g/mol. Its IUPAC name is 4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline
PubChem CID60790809
Molecular FormulaC13H15BrF3NO
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC Name4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCC1CCCCO1
InChIInChI=1S/C13H15BrF3NO/c14-9-4-5-12(11(7-9)13(15,16)17)18-8-10-3-1-2-6-19-10/h4-5,7,10,18H,1-3,6,8H2
InChIKeyLFNFCHZPIUCSIO-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2-methylphenyl)oxetan-3-amine
CID 63623459
4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethyl)aniline
CID 103033163
4-bromo-5-fluoro-N-(3-methoxy-3-methylbutyl)-2-methylaniline
CID 103033645
4-bromo-2-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 28572353
(4-Bromo-2-trifluoromethyl-phenyl)-(tetrahydro-pyran-4-yl)-amine
CID 59272914
4-bromo-N-ethyl-2-(trifluoromethyl)aniline
CID 60792863
4-(4-Bromo-2-(trifluoromethyl)phenyl)morpholine
CID 71651889
6-Bromo-1,2,3,4-tetrahydroquinolin-3-ol
CID 83756313
4-(4-Bromo-5-fluoro-2-methylphenyl)morpholine
CID 116462191
5-Bromo-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
CID 134555826
4-bromo-N-cyclohexa-2,4-dien-1-yl-2-(trifluoromethyl)aniline
CID 141115656
N-[4-bromo-2-(2,2,2-trifluoroethanimidoyl)phenyl]oxan-2-amine
CID 155482660

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline (CID 60790809) is 4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)ccc1NCC1CCCCO1.
What is the InChIKey of 4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline?
The InChIKey is LFNFCHZPIUCSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO/c14-9-4-5-12(11(7-9)13(15,16)17)18-8-10-3-1-2-6-19-10/h4-5,7,10,18H,1-3,6,8H2.
What are the key properties of 4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline has a molecular weight of 338.17 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 60790809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).