4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline

C20H23ClF3N — CID 130279834

IUPAC4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline
SMILESCCC(c1ccc(C)c(C)c1)N(CC)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H23ClF3N/c1-5-19(15-8-7-13(3)14(4)11-15)25(6-2)16-9-10-18(21)17(12-16)20(22,23)24/h7-12,19H,5-6H2,1-4H3
InChIKeySRTCCDCMGOLAJU-UHFFFAOYSA-N
MW369.86 g/mol
LogP6.95
Rot. Bonds5

About 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline

4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline (PubChem CID 130279834) has the molecular formula C20H23ClF3N and a molecular weight of 369.86 g/mol. Its IUPAC name is 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline
PubChem CID130279834
Molecular FormulaC20H23ClF3N
Molecular Weight369.86 g/mol
Exact Mass369.15
IUPAC Name4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline
SMILESCCC(c1ccc(C)c(C)c1)N(CC)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H23ClF3N/c1-5-19(15-8-7-13(3)14(4)11-15)25(6-2)16-9-10-18(21)17(12-16)20(22,23)24/h7-12,19H,5-6H2,1-4H3
InChIKeySRTCCDCMGOLAJU-UHFFFAOYSA-N
XLogP6.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.86
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline (CID 130279834) is 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline is CCC(c1ccc(C)c(C)c1)N(CC)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline?
The InChIKey is SRTCCDCMGOLAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N/c1-5-19(15-8-7-13(3)14(4)11-15)25(6-2)16-9-10-18(21)17(12-16)20(22,23)24/h7-12,19H,5-6H2,1-4H3.
What are the key properties of 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline?
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline has a molecular weight of 369.86 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-N-ethyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 130279834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).