5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline

C17H17ClFN — CID 43635417

IUPAC5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline
SMILESCc1ccccc1C1CC(Nc2cc(Cl)ccc2F)C1
InChIInChI=1S/C17H17ClFN/c1-11-4-2-3-5-15(11)12-8-14(9-12)20-17-10-13(18)6-7-16(17)19/h2-7,10,12,14,20H,8-9H2,1H3
InChIKeyXYASRLJZVCUJTP-UHFFFAOYSA-N
MW289.78 g/mol
LogP5.15
Rot. Bonds3

About 5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline

5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline (PubChem CID 43635417) has the molecular formula C17H17ClFN and a molecular weight of 289.78 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline
PubChem CID43635417
Molecular FormulaC17H17ClFN
Molecular Weight289.78 g/mol
Exact Mass289.10
IUPAC Name5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline
SMILESCc1ccccc1C1CC(Nc2cc(Cl)ccc2F)C1
InChIInChI=1S/C17H17ClFN/c1-11-4-2-3-5-15(11)12-8-14(9-12)20-17-10-13(18)6-7-16(17)19/h2-7,10,12,14,20H,8-9H2,1H3
InChIKeyXYASRLJZVCUJTP-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.78
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline?
The IUPAC name of 5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline (CID 43635417) is 5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline.
What is the SMILES notation for 5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline?
The canonical SMILES for 5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline is Cc1ccccc1C1CC(Nc2cc(Cl)ccc2F)C1.
What is the InChIKey of 5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline?
The InChIKey is XYASRLJZVCUJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN/c1-11-4-2-3-5-15(11)12-8-14(9-12)20-17-10-13(18)6-7-16(17)19/h2-7,10,12,14,20H,8-9H2,1H3.
What are the key properties of 5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline?
5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline has a molecular weight of 289.78 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[3-(2-methylphenyl)cyclobutyl]aniline is sourced from PubChem (CID 43635417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).