3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline

C11H13BrFNO — CID 104777237

IUPAC3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline
SMILESCC1(CNc2ccc(F)c(Br)c2)COC1
InChIInChI=1S/C11H13BrFNO/c1-11(6-15-7-11)5-14-8-2-3-10(13)9(12)4-8/h2-4,14H,5-7H2,1H3
InChIKeyYTGQNXOALUYJJA-UHFFFAOYSA-N
MW274.13 g/mol
LogP3.04
Rot. Bonds3

About 3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline

3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline (PubChem CID 104777237) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline
PubChem CID104777237
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline
SMILESCC1(CNc2ccc(F)c(Br)c2)COC1
InChIInChI=1S/C11H13BrFNO/c1-11(6-15-7-11)5-14-8-2-3-10(13)9(12)4-8/h2-4,14H,5-7H2,1H3
InChIKeyYTGQNXOALUYJJA-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-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline
CID 81280438
3-bromo-4-fluoro-N-propylaniline
CID 104776158
3-fluoro-N-[(3-methyloxetan-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 107235399
2-chloro-N-[(3-methyloxetan-3-yl)methyl]pyridin-4-amine
CID 103756861
5-bromo-N-[(3-methyloxetan-3-yl)methyl]pyridin-3-amine
CID 130161188
5-[(3-methyloxetan-3-yl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 107234691
N-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide
CID 158482888
3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 155060355
3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107911912
methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate
CID 115248582
2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 113257527

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline (CID 104777237) is 3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline is CC1(CNc2ccc(F)c(Br)c2)COC1.
What is the InChIKey of 3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline?
The InChIKey is YTGQNXOALUYJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO/c1-11(6-15-7-11)5-14-8-2-3-10(13)9(12)4-8/h2-4,14H,5-7H2,1H3.
What are the key properties of 3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline?
3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]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 3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline is sourced from PubChem (CID 104777237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).