4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline

C14H4Cl6F6N2 — CID 141003786

IUPAC4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline
SMILESNc1c(F)c(F)c(-c2c(F)c(F)c(N)c(C(Cl)(Cl)Cl)c2C(Cl)(Cl)Cl)c(F)c1F
InChIInChI=1S/C14H4Cl6F6N2/c15-13(16,17)3-1(2-6(22)9(25)12(28)10(26)7(2)23)5(21)8(24)11(27)4(3)14(18,19)20/h27-28H2
InChIKeyPZPYBTFZNUSTEP-UHFFFAOYSA-N
MW526.91 g/mol
LogP7.01
Rot. Bonds1

About 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline

4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline (PubChem CID 141003786) has the molecular formula C14H4Cl6F6N2 and a molecular weight of 526.91 g/mol. Its IUPAC name is 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline.

Molecular Properties

Compound Name4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline
PubChem CID141003786
Molecular FormulaC14H4Cl6F6N2
Molecular Weight526.91 g/mol
Exact Mass523.84
IUPAC Name4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline
SMILESNc1c(F)c(F)c(-c2c(F)c(F)c(N)c(C(Cl)(Cl)Cl)c2C(Cl)(Cl)Cl)c(F)c1F
InChIInChI=1S/C14H4Cl6F6N2/c15-13(16,17)3-1(2-6(22)9(25)12(28)10(26)7(2)23)5(21)8(24)11(27)4(3)14(18,19)20/h27-28H2
InChIKeyPZPYBTFZNUSTEP-UHFFFAOYSA-N
XLogP7.01
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.91
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline
CID 18365782
2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-iodophenyl)aniline
CID 130427136
azane;2,3,4,5,6-pentafluoroaniline
CID 172821602
4-(4-amino-2,3,6-trifluoro-5-methylphenyl)-3,5-difluoro-2,6-dimethylaniline
CID 118066890
3,4,6-trifluoro-5-(2,3,6-trifluorophenyl)benzene-1,2-diamine
CID 141297507
3,4-dichloro-1-[4-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-2,3,5-trifluoro-6-(trichloromethyl)phenyl]-2,3,6-trifluoro-5-(trichloromethyl)phenyl]pyrrole-2,5-dione
CID 139812409
2-chloro-3,5,6-trifluoro-4-(trifluoromethyl)aniline
CID 19914160
2,3,4,6-tetrafluorobicyclo[3.1.0]hexa-1(6),2,4-triene
CID 45090416
1,2,3,4,5-pentafluoro-6-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 22497144
1,2,3,4,5-pentafluoro-6-[2,4,6-trifluoro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 15490453
1-(1,1-dichloroethyl)-2,3,4,5,6-pentafluorobenzene
CID 23272706
3-amino-2,4,5,6-tetrafluorophenol
CID 12558020

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline?
The IUPAC name of 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline (CID 141003786) is 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline.
What is the SMILES notation for 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline?
The canonical SMILES for 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline is Nc1c(F)c(F)c(-c2c(F)c(F)c(N)c(C(Cl)(Cl)Cl)c2C(Cl)(Cl)Cl)c(F)c1F.
What is the InChIKey of 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline?
The InChIKey is PZPYBTFZNUSTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl6F6N2/c15-13(16,17)3-1(2-6(22)9(25)12(28)10(26)7(2)23)5(21)8(24)11(27)4(3)14(18,19)20/h27-28H2.
What are the key properties of 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline?
4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline has a molecular weight of 526.91 g/mol, XLogP of 7.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,3,5,6-tetrafluorophenyl)-2,3-difluoro-5,6-bis(trichloromethyl)aniline is sourced from PubChem (CID 141003786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).