2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline

C12H13BrF3N — CID 114223731

IUPAC2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCC2CCC(F)(F)C2)c(Br)c1
InChIInChI=1S/C12H13BrF3N/c13-10-5-9(14)1-2-11(10)17-7-8-3-4-12(15,16)6-8/h1-2,5,8,17H,3-4,6-7H2
InChIKeySQJUUANVWLNVHH-UHFFFAOYSA-N
MW308.14 g/mol
LogP4.44
Rot. Bonds3

About 2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline

2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline (PubChem CID 114223731) has the molecular formula C12H13BrF3N and a molecular weight of 308.14 g/mol. Its IUPAC name is 2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline
PubChem CID114223731
Molecular FormulaC12H13BrF3N
Molecular Weight308.14 g/mol
Exact Mass307.02
IUPAC Name2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCC2CCC(F)(F)C2)c(Br)c1
InChIInChI=1S/C12H13BrF3N/c13-10-5-9(14)1-2-11(10)17-7-8-3-4-12(15,16)6-8/h1-2,5,8,17H,3-4,6-7H2
InChIKeySQJUUANVWLNVHH-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline
CID 114223721
2-bromo-N-(cyclopropylmethyl)-4-fluoroaniline
CID 43560333
4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline
CID 114223927
5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline
CID 114223784
4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline
CID 114223728
3-chloro-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoroaniline
CID 114223944
2-[[(1S)-3,3-difluorocyclopentyl]methylamino]-N-methyl-5-(methylsulfamoyl)benzamide
CID 177315591
2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline
CID 104843497
N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline
CID 114259853
N-[(3,3-difluorocyclopentyl)methyl]-6-methoxypyridin-3-amine
CID 114223686
2-bromo-N-(4-ethylcyclohexyl)-4-fluoroaniline
CID 28939093
2-chloro-N-(cyclopentylmethyl)-4-fluoroaniline
CID 61343734

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline?
The IUPAC name of 2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline (CID 114223731) is 2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline is Fc1ccc(NCC2CCC(F)(F)C2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline?
The InChIKey is SQJUUANVWLNVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N/c13-10-5-9(14)1-2-11(10)17-7-8-3-4-12(15,16)6-8/h1-2,5,8,17H,3-4,6-7H2.
What are the key properties of 2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline?
2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline has a molecular weight of 308.14 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 114223731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).