4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline

C11H13BrFN — CID 107079857

IUPAC4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline
SMILESCN(c1ccc(CBr)cc1F)C1CC1
InChIInChI=1S/C11H13BrFN/c1-14(9-3-4-9)11-5-2-8(7-12)6-10(11)13/h2,5-6,9H,3-4,7H2,1H3
InChIKeyIHBFFHPYAICLQF-UHFFFAOYSA-N
MW258.13 g/mol
LogP3.32
Rot. Bonds3

About 4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline

4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline (PubChem CID 107079857) has the molecular formula C11H13BrFN and a molecular weight of 258.13 g/mol. Its IUPAC name is 4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline
PubChem CID107079857
Molecular FormulaC11H13BrFN
Molecular Weight258.13 g/mol
Exact Mass257.02
IUPAC Name4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline
SMILESCN(c1ccc(CBr)cc1F)C1CC1
InChIInChI=1S/C11H13BrFN/c1-14(9-3-4-9)11-5-2-8(7-12)6-10(11)13/h2,5-6,9H,3-4,7H2,1H3
InChIKeyIHBFFHPYAICLQF-UHFFFAOYSA-N
XLogP3.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline
CID 107081550
[4-[cyclopentyl(methyl)amino]-3-fluorophenyl]methanol
CID 43267339
4-(bromomethyl)-N-cyclobutyl-N,2-dimethylaniline
CID 107085198
N-cyclopentyl-2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 43281747
4-(bromomethyl)-2,6-difluoro-N-methyl-N-(4-methylcyclohexyl)aniline
CID 107081296
N-[4-(ethylaminomethyl)-2-fluorophenyl]-N-methylcycloheptanamine
CID 43614292
(1R)-1-[4-[cyclopropyl(methyl)amino]-3-fluorophenyl]ethanol
CID 63370674
4-(bromomethyl)-N-cyclopentyl-2,6-difluoro-N-methylaniline
CID 107079915
4-(bromomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 107081234
N-cyclopentyl-2-fluoro-4-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63061084
N-[4-(chloromethyl)-2-fluorophenyl]-N-methyloxolan-3-amine
CID 82742861
4-(2,4-difluoro-N-methylanilino)cyclohexane-1-carboxylic acid
CID 115149069

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline?
The IUPAC name of 4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline (CID 107079857) is 4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline.
What is the SMILES notation for 4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline?
The canonical SMILES for 4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline is CN(c1ccc(CBr)cc1F)C1CC1.
What is the InChIKey of 4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline?
The InChIKey is IHBFFHPYAICLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN/c1-14(9-3-4-9)11-5-2-8(7-12)6-10(11)13/h2,5-6,9H,3-4,7H2,1H3.
What are the key properties of 4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline?
4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline has a molecular weight of 258.13 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline is sourced from PubChem (CID 107079857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).