2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline

C11H13BrFNO — CID 104843497

IUPAC2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline
SMILESFc1ccc(Br)c(NCC2CCOC2)c1
InChIInChI=1S/C11H13BrFNO/c12-10-2-1-9(13)5-11(10)14-6-8-3-4-15-7-8/h1-2,5,8,14H,3-4,6-7H2
InChIKeyQNNGZMTWNGCWBC-UHFFFAOYSA-N
MW274.13 g/mol
LogP3.04
Rot. Bonds3

About 2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline

2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline (PubChem CID 104843497) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline
PubChem CID104843497
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline
SMILESFc1ccc(Br)c(NCC2CCOC2)c1
InChIInChI=1S/C11H13BrFNO/c12-10-2-1-9(13)5-11(10)14-6-8-3-4-15-7-8/h1-2,5,8,14H,3-4,6-7H2
InChIKeyQNNGZMTWNGCWBC-UHFFFAOYSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-difluoro-N-(oxolan-3-ylmethyl)aniline
CID 43192592
4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline
CID 79769061
N-(2-bromo-5-fluorophenyl)oxolan-3-amine
CID 107633205
3-bromo-N-(oxolan-3-ylmethyl)pyridin-4-amine
CID 104776871
2-bromo-N-(cyclopropylmethyl)-4-fluoroaniline
CID 43560333
2-bromo-4,6-difluoro-N-(oxan-3-ylmethyl)aniline
CID 63738932
2-bromo-5-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 102975818
2,6-difluoro-1-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62823821
N-[(2,4-difluorophenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 60920891
3-fluoro-N-(oxolan-3-ylmethyl)pyridin-4-amine
CID 130678795
4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline
CID 103192873
2-bromo-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-fluoroaniline
CID 107635746

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline (CID 104843497) is 2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline is Fc1ccc(Br)c(NCC2CCOC2)c1.
What is the InChIKey of 2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is QNNGZMTWNGCWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO/c12-10-2-1-9(13)5-11(10)14-6-8-3-4-15-7-8/h1-2,5,8,14H,3-4,6-7H2.
What are the key properties of 2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline?
2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 274.13 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 104843497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).