4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline

C16H16ClF3N2O — CID 24849881

IUPAC4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline
SMILESCOc1ccc(NC(C)(c2cc(Cl)ccc2N)C(F)(F)F)cc1
InChIInChI=1S/C16H16ClF3N2O/c1-15(16(18,19)20,13-9-10(17)3-8-14(13)21)22-11-4-6-12(23-2)7-5-11/h3-9,22H,21H2,1-2H3
InChIKeyGANGPGWUDVMGIU-UHFFFAOYSA-N
MW344.76 g/mol
LogP4.82
Rot. Bonds4

About 4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline

4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline (PubChem CID 24849881) has the molecular formula C16H16ClF3N2O and a molecular weight of 344.76 g/mol. Its IUPAC name is 4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline.

Molecular Properties

Compound Name4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline
PubChem CID24849881
Molecular FormulaC16H16ClF3N2O
Molecular Weight344.76 g/mol
Exact Mass344.09
IUPAC Name4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline
SMILESCOc1ccc(NC(C)(c2cc(Cl)ccc2N)C(F)(F)F)cc1
InChIInChI=1S/C16H16ClF3N2O/c1-15(16(18,19)20,13-9-10(17)3-8-14(13)21)22-11-4-6-12(23-2)7-5-11/h3-9,22H,21H2,1-2H3
InChIKeyGANGPGWUDVMGIU-UHFFFAOYSA-N
XLogP4.82
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(1,1-difluoroethyl)aniline
CID 123877907
4-methoxy-2-(trifluoromethyl)aniline
CID 22601721
(1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol
CID 124638592
N-[4-amino-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 16770362
2-fluoro-4-methoxyaniline
CID 3756383
1-(4-chlorophenyl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine
CID 175254139
2-(4-chloroanilino)-2-(4-methoxyphenyl)propan-1-ol
CID 61048116
(NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine
CID 177416514
4-chloro-2-N-(3,5-dimethoxyphenyl)benzene-1,2-diamine
CID 115468540
2-(2,4-difluorophenyl)-2-(4-methoxyanilino)propan-1-ol
CID 61045474
1,1,1-trifluoro-2-(4-methoxyphenyl)-N-methylpropan-2-amine
CID 66204746
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967373

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline?
The IUPAC name of 4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline (CID 24849881) is 4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline.
What is the SMILES notation for 4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline?
The canonical SMILES for 4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline is COc1ccc(NC(C)(c2cc(Cl)ccc2N)C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline?
The InChIKey is GANGPGWUDVMGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O/c1-15(16(18,19)20,13-9-10(17)3-8-14(13)21)22-11-4-6-12(23-2)7-5-11/h3-9,22H,21H2,1-2H3.
What are the key properties of 4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline?
4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline has a molecular weight of 344.76 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1,1,1-trifluoro-2-(4-methoxyanilino)propan-2-yl]aniline is sourced from PubChem (CID 24849881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).