N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline

C16H13ClF3N — CID 63478390

IUPACN-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline
SMILESFc1cc(F)c(NC2CC(c3ccc(Cl)cc3)C2)cc1F
InChIInChI=1S/C16H13ClF3N/c17-11-3-1-9(2-4-11)10-5-12(6-10)21-16-8-14(19)13(18)7-15(16)20/h1-4,7-8,10,12,21H,5-6H2
InChIKeyAAKGNRUFEAREPK-UHFFFAOYSA-N
MW311.73 g/mol
LogP5.12
Rot. Bonds3

About N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline

N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline (PubChem CID 63478390) has the molecular formula C16H13ClF3N and a molecular weight of 311.73 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline
PubChem CID63478390
Molecular FormulaC16H13ClF3N
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC NameN-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline
SMILESFc1cc(F)c(NC2CC(c3ccc(Cl)cc3)C2)cc1F
InChIInChI=1S/C16H13ClF3N/c17-11-3-1-9(2-4-11)10-5-12(6-10)21-16-8-14(19)13(18)7-15(16)20/h1-4,7-8,10,12,21H,5-6H2
InChIKeyAAKGNRUFEAREPK-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.73
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-fluoro-N-[3-(4-fluorophenyl)cyclobutyl]aniline
CID 43716640
N-[3-(4-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43633620
2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline
CID 104726394
5-chloro-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43635416
N-[3-(4-chlorophenyl)cyclobutyl]-4-iodo-2-methylaniline
CID 43717158
4-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-2-methylaniline
CID 43633029
2,6-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]aniline
CID 65470101
N-[3-(4-chlorophenyl)cyclobutyl]-3-iodoaniline
CID 43635060
2-chloro-4-[[3-(4-chlorophenyl)cyclobutyl]amino]phenol
CID 107678521
2,5-dichloro-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43632803
2-bromo-N-[3-(4-chlorophenyl)cyclobutyl]-6-fluoroaniline
CID 107598312
4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43633138

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline?
The IUPAC name of N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline (CID 63478390) is N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline.
What is the SMILES notation for N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline?
The canonical SMILES for N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline is Fc1cc(F)c(NC2CC(c3ccc(Cl)cc3)C2)cc1F.
What is the InChIKey of N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline?
The InChIKey is AAKGNRUFEAREPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N/c17-11-3-1-9(2-4-11)10-5-12(6-10)21-16-8-14(19)13(18)7-15(16)20/h1-4,7-8,10,12,21H,5-6H2.
What are the key properties of N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline?
N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline has a molecular weight of 311.73 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)cyclobutyl]-2,4,5-trifluoroaniline is sourced from PubChem (CID 63478390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).