4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline

C12H11ClF3N — CID 134897931

IUPAC4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=CC(F)(F)C2(F)Cl)cc1
InChIInChI=1S/C12H11ClF3N/c1-17(2)9-5-3-8(4-6-9)10-7-11(14,15)12(10,13)16/h3-7H,1-2H3
InChIKeyLTPQFMSSJYUJAS-UHFFFAOYSA-N
MW261.67 g/mol
LogP3.69
Rot. Bonds2

About 4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline

4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline (PubChem CID 134897931) has the molecular formula C12H11ClF3N and a molecular weight of 261.67 g/mol. Its IUPAC name is 4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline
PubChem CID134897931
Molecular FormulaC12H11ClF3N
Molecular Weight261.67 g/mol
Exact Mass261.05
IUPAC Name4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2=CC(F)(F)C2(F)Cl)cc1
InChIInChI=1S/C12H11ClF3N/c1-17(2)9-5-3-8(4-6-9)10-7-11(14,15)12(10,13)16/h3-7H,1-2H3
InChIKeyLTPQFMSSJYUJAS-UHFFFAOYSA-N
XLogP3.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline (CID 134897931) is 4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline is CN(C)c1ccc(C2=CC(F)(F)C2(F)Cl)cc1.
What is the InChIKey of 4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline?
The InChIKey is LTPQFMSSJYUJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N/c1-17(2)9-5-3-8(4-6-9)10-7-11(14,15)12(10,13)16/h3-7H,1-2H3.
What are the key properties of 4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline?
4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline has a molecular weight of 261.67 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,3,4-trifluorocyclobuten-1-yl)-N,N-dimethylaniline is sourced from PubChem (CID 134897931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).