4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline

C11H13ClF3N — CID 135066449

IUPAC4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(Cl)CC(F)(F)F)cc1
InChIInChI=1S/C11H13ClF3N/c1-16(2)9-5-3-8(4-6-9)10(12)7-11(13,14)15/h3-6,10H,7H2,1-2H3
InChIKeyRARZAEQVLSUQIY-UHFFFAOYSA-N
MW251.68 g/mol
LogP3.98
Rot. Bonds3

About 4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline

4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline (PubChem CID 135066449) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is 4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline
PubChem CID135066449
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC Name4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(Cl)CC(F)(F)F)cc1
InChIInChI=1S/C11H13ClF3N/c1-16(2)9-5-3-8(4-6-9)10(12)7-11(13,14)15/h3-6,10H,7H2,1-2H3
InChIKeyRARZAEQVLSUQIY-UHFFFAOYSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline?
The IUPAC name of 4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline (CID 135066449) is 4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline?
The canonical SMILES for 4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline is CN(C)c1ccc(C(Cl)CC(F)(F)F)cc1.
What is the InChIKey of 4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline?
The InChIKey is RARZAEQVLSUQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N/c1-16(2)9-5-3-8(4-6-9)10(12)7-11(13,14)15/h3-6,10H,7H2,1-2H3.
What are the key properties of 4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline?
4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline has a molecular weight of 251.68 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-3,3,3-trifluoropropyl)-N,N-dimethylaniline is sourced from PubChem (CID 135066449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).