4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline

C16H14BrClFN — CID 43633138

IUPAC4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
SMILESFc1cc(Br)ccc1NC1CC(c2cccc(Cl)c2)C1
InChIInChI=1S/C16H14BrClFN/c17-12-4-5-16(15(19)9-12)20-14-7-11(8-14)10-2-1-3-13(18)6-10/h1-6,9,11,14,20H,7-8H2
InChIKeyNSCPACNILAOKJF-UHFFFAOYSA-N
MW354.65 g/mol
LogP5.60
Rot. Bonds3

About 4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline

4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline (PubChem CID 43633138) has the molecular formula C16H14BrClFN and a molecular weight of 354.65 g/mol. Its IUPAC name is 4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
PubChem CID43633138
Molecular FormulaC16H14BrClFN
Molecular Weight354.65 g/mol
Exact Mass353.00
IUPAC Name4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
SMILESFc1cc(Br)ccc1NC1CC(c2cccc(Cl)c2)C1
InChIInChI=1S/C16H14BrClFN/c17-12-4-5-16(15(19)9-12)20-14-7-11(8-14)10-2-1-3-13(18)6-10/h1-6,9,11,14,20H,7-8H2
InChIKeyNSCPACNILAOKJF-UHFFFAOYSA-N
XLogP5.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.65
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-chloro-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43635416
N-[3-(3-bromophenyl)cyclobutyl]-2,5-dichloroaniline
CID 43632805
4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline
CID 43635239
5-bromo-2-fluoro-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43635637
2,4-dibromo-N-[3-(3-fluorophenyl)cyclobutyl]aniline
CID 43683227
4-chloro-2-fluoro-N-[3-(4-fluorophenyl)cyclobutyl]aniline
CID 43716640
2,6-dibromo-N-[3-(3-chlorophenyl)cyclobutyl]aniline
CID 107597455
2,5-dibromo-N-[3-(3-fluorophenyl)cyclobutyl]aniline
CID 43736844
3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline
CID 107572788
N-[3-(3-bromophenyl)cyclobutyl]-3,4-difluoroaniline
CID 43633363
N-[3-(3-chlorophenyl)cyclobutyl]-3-fluoroaniline
CID 43633459
N-[3-(3-bromophenyl)cyclobutyl]-2,6-dichloro-4-fluoroaniline
CID 83078045

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline?
The IUPAC name of 4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline (CID 43633138) is 4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline?
The canonical SMILES for 4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline is Fc1cc(Br)ccc1NC1CC(c2cccc(Cl)c2)C1.
What is the InChIKey of 4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline?
The InChIKey is NSCPACNILAOKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFN/c17-12-4-5-16(15(19)9-12)20-14-7-11(8-14)10-2-1-3-13(18)6-10/h1-6,9,11,14,20H,7-8H2.
What are the key properties of 4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline?
4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline has a molecular weight of 354.65 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline is sourced from PubChem (CID 43633138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).