3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline

C16H13Cl3FN — CID 107572788

IUPAC3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline
SMILESFc1c(Cl)cc(NC2CC(c3cccc(Cl)c3)C2)cc1Cl
InChIInChI=1S/C16H13Cl3FN/c17-11-3-1-2-9(4-11)10-5-12(6-10)21-13-7-14(18)16(20)15(19)8-13/h1-4,7-8,10,12,21H,5-6H2
InChIKeyWQWJJAGNBAWPCV-UHFFFAOYSA-N
MW344.64 g/mol
LogP6.14
Rot. Bonds3

About 3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline

3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline (PubChem CID 107572788) has the molecular formula C16H13Cl3FN and a molecular weight of 344.64 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline.

Molecular Properties

Compound Name3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline
PubChem CID107572788
Molecular FormulaC16H13Cl3FN
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline
SMILESFc1c(Cl)cc(NC2CC(c3cccc(Cl)c3)C2)cc1Cl
InChIInChI=1S/C16H13Cl3FN/c17-11-3-1-2-9(4-11)10-5-12(6-10)21-13-7-14(18)16(20)15(19)8-13/h1-4,7-8,10,12,21H,5-6H2
InChIKeyWQWJJAGNBAWPCV-UHFFFAOYSA-N
XLogP6.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.64
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[3-(3-chlorophenyl)cyclobutyl]-5-fluoroaniline
CID 107364256
N-[3-(3-chlorophenyl)cyclobutyl]-3-fluoroaniline
CID 43633459
5-chloro-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43635416
4-[[3-(3-chlorophenyl)cyclobutyl]amino]phenol
CID 43742874
2,6-dichloro-4-[[3-(3-fluorophenyl)cyclobutyl]amino]phenol
CID 107679299
N-[3-(3-chlorophenyl)cyclobutyl]-3-iodoaniline
CID 43635064
5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile
CID 63478325
4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid
CID 43635176
2,6-dibromo-N-[3-(3-chlorophenyl)cyclobutyl]aniline
CID 107597455
4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43633138
4-[[3-(3-bromophenyl)cyclobutyl]amino]-2,6-dichlorophenol
CID 107678955
N-[3-(3-chlorophenyl)cyclobutyl]-3-nitroaniline
CID 43718066

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline?
The IUPAC name of 3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline (CID 107572788) is 3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline.
What is the SMILES notation for 3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline?
The canonical SMILES for 3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline is Fc1c(Cl)cc(NC2CC(c3cccc(Cl)c3)C2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline?
The InChIKey is WQWJJAGNBAWPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3FN/c17-11-3-1-2-9(4-11)10-5-12(6-10)21-13-7-14(18)16(20)15(19)8-13/h1-4,7-8,10,12,21H,5-6H2.
What are the key properties of 3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline?
3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline has a molecular weight of 344.64 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline is sourced from PubChem (CID 107572788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).