5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline

C14H19ClF3NO2 — CID 116534009

IUPAC5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCOc1cc(OC)c(NC(C)CCCC(F)(F)F)cc1Cl
InChIInChI=1S/C14H19ClF3NO2/c1-9(5-4-6-14(16,17)18)19-11-7-10(15)12(20-2)8-13(11)21-3/h7-9,19H,4-6H2,1-3H3
InChIKeySJPOPTKPBZHKMC-UHFFFAOYSA-N
MW325.76 g/mol
LogP4.89
Rot. Bonds7

About 5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline

5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline (PubChem CID 116534009) has the molecular formula C14H19ClF3NO2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline.

Molecular Properties

Compound Name5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
PubChem CID116534009
Molecular FormulaC14H19ClF3NO2
Molecular Weight325.76 g/mol
Exact Mass325.11
IUPAC Name5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCOc1cc(OC)c(NC(C)CCCC(F)(F)F)cc1Cl
InChIInChI=1S/C14H19ClF3NO2/c1-9(5-4-6-14(16,17)18)19-11-7-10(15)12(20-2)8-13(11)21-3/h7-9,19H,4-6H2,1-3H3
InChIKeySJPOPTKPBZHKMC-UHFFFAOYSA-N
XLogP4.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 103412151
5-chloro-2,4-dimethoxy-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 43147032
4-chloro-N-hex-5-en-2-yl-2,5-dimethoxyaniline
CID 113429521
4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534966
2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534376
2-ethoxy-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534590
3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534427
N-[(2-chloro-6-methoxyphenyl)methyl]-6,6,6-trifluorohexan-2-amine
CID 103291891
4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534060
2-(5-chloro-2,4-dimethoxyanilino)-N-methylpropanamide
CID 43085511
3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol
CID 81413769
methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate
CID 116534264

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
The IUPAC name of 5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline (CID 116534009) is 5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline.
What is the SMILES notation for 5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
The canonical SMILES for 5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline is COc1cc(OC)c(NC(C)CCCC(F)(F)F)cc1Cl.
What is the InChIKey of 5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
The InChIKey is SJPOPTKPBZHKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3NO2/c1-9(5-4-6-14(16,17)18)19-11-7-10(15)12(20-2)8-13(11)21-3/h7-9,19H,4-6H2,1-3H3.
What are the key properties of 5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline has a molecular weight of 325.76 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dimethoxy-N-(6,6,6-trifluorohexan-2-yl)aniline is sourced from PubChem (CID 116534009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).