2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline

C11H13BrFN — CID 130644724

IUPAC2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline
SMILESCc1cccc(NCC2(F)CC2)c1Br
InChIInChI=1S/C11H13BrFN/c1-8-3-2-4-9(10(8)12)14-7-11(13)5-6-11/h2-4,14H,5-7H2,1H3
InChIKeyRCVDWYTWZYGPEP-UHFFFAOYSA-N
MW258.13 g/mol
LogP3.67
Rot. Bonds3

About 2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline

2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline (PubChem CID 130644724) has the molecular formula C11H13BrFN and a molecular weight of 258.13 g/mol. Its IUPAC name is 2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline
PubChem CID130644724
Molecular FormulaC11H13BrFN
Molecular Weight258.13 g/mol
Exact Mass257.02
IUPAC Name2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline
SMILESCc1cccc(NCC2(F)CC2)c1Br
InChIInChI=1S/C11H13BrFN/c1-8-3-2-4-9(10(8)12)14-7-11(13)5-6-11/h2-4,14H,5-7H2,1H3
InChIKeyRCVDWYTWZYGPEP-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-bromo-N-(1H-indol-7-ylmethyl)-3-methylaniline
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N-[(4-bromophenyl)methyl]-2-fluoro-3-methylaniline
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2-ethyl-6-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]aniline
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline?
The IUPAC name of 2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline (CID 130644724) is 2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline.
What is the SMILES notation for 2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline?
The canonical SMILES for 2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline is Cc1cccc(NCC2(F)CC2)c1Br.
What is the InChIKey of 2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline?
The InChIKey is RCVDWYTWZYGPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN/c1-8-3-2-4-9(10(8)12)14-7-11(13)5-6-11/h2-4,14H,5-7H2,1H3.
What are the key properties of 2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline?
2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline has a molecular weight of 258.13 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-fluorocyclopropyl)methyl]-3-methylaniline is sourced from PubChem (CID 130644724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).