3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline

C11H13BrFN — CID 131072578

IUPAC3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline
SMILESFc1cc(Br)cc(NCC2CCC2)c1
InChIInChI=1S/C11H13BrFN/c12-9-4-10(13)6-11(5-9)14-7-8-2-1-3-8/h4-6,8,14H,1-3,7H2
InChIKeyLIQYJYTYHBCQAD-UHFFFAOYSA-N
MW258.13 g/mol
LogP3.80
Rot. Bonds3

About 3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline

3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline (PubChem CID 131072578) has the molecular formula C11H13BrFN and a molecular weight of 258.13 g/mol. Its IUPAC name is 3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline
PubChem CID131072578
Molecular FormulaC11H13BrFN
Molecular Weight258.13 g/mol
Exact Mass257.02
IUPAC Name3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline
SMILESFc1cc(Br)cc(NCC2CCC2)c1
InChIInChI=1S/C11H13BrFN/c12-9-4-10(13)6-11(5-9)14-7-8-2-1-3-8/h4-6,8,14H,1-3,7H2
InChIKeyLIQYJYTYHBCQAD-UHFFFAOYSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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N-[(4-aminocyclohexyl)methyl]-3,5-difluoroaniline
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N-[(4-tert-butylcyclohexyl)methyl]-3,5-difluoroaniline
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3-bromo-5-(cyclohexylmethylamino)benzonitrile
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1-(3-bromo-5-fluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
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N-(3-bromo-5-fluorophenyl)cyclobutanecarboxamide
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2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline?
The IUPAC name of 3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline (CID 131072578) is 3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline.
What is the SMILES notation for 3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline?
The canonical SMILES for 3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline is Fc1cc(Br)cc(NCC2CCC2)c1.
What is the InChIKey of 3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline?
The InChIKey is LIQYJYTYHBCQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN/c12-9-4-10(13)6-11(5-9)14-7-8-2-1-3-8/h4-6,8,14H,1-3,7H2.
What are the key properties of 3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline?
3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline has a molecular weight of 258.13 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(cyclobutylmethyl)-5-fluoroaniline is sourced from PubChem (CID 131072578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).