4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline

C26H17F3N2O — CID 59609680

IUPAC4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline
SMILESNc1ccc(-n2c3ccccc3c3cc(-c4ccc(OC(F)=C(F)F)cc4)ccc32)cc1
InChIInChI=1S/C26H17F3N2O/c27-25(28)26(29)32-20-12-5-16(6-13-20)17-7-14-24-22(15-17)21-3-1-2-4-23(21)31(24)19-10-8-18(30)9-11-19/h1-15H,30H2
InChIKeyPTIDSIXPWPKYHV-UHFFFAOYSA-N
MW430.43 g/mol
LogP7.45
Rot. Bonds4

About 4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline

4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline (PubChem CID 59609680) has the molecular formula C26H17F3N2O and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline.

Molecular Properties

Compound Name4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline
PubChem CID59609680
Molecular FormulaC26H17F3N2O
Molecular Weight430.43 g/mol
Exact Mass430.13
IUPAC Name4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline
SMILESNc1ccc(-n2c3ccccc3c3cc(-c4ccc(OC(F)=C(F)F)cc4)ccc32)cc1
InChIInChI=1S/C26H17F3N2O/c27-25(28)26(29)32-20-12-5-16(6-13-20)17-7-14-24-22(15-17)21-3-1-2-4-23(21)31(24)19-10-8-18(30)9-11-19/h1-15H,30H2
InChIKeyPTIDSIXPWPKYHV-UHFFFAOYSA-N
XLogP7.45
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-bromophenyl)carbazol-9-yl]aniline
CID 59282033
2-[4-[3-(4-aminophenyl)carbazol-9-yl]phenyl]benzene-1,4-diamine
CID 174796506
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158667860
9-[4-[4-[4,6-bis[4-[4-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]-3,6-bis(4-carbazol-9-ylphenyl)carbazole
CID 101429712
2-deuterio-4-(9-phenylcarbazol-3-yl)aniline
CID 175956586
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[4-[4-[4-[3-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590322
9-[4-(3,5-diphenylphenyl)phenyl]-3-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 118231210

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline?
The IUPAC name of 4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline (CID 59609680) is 4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline.
What is the SMILES notation for 4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline?
The canonical SMILES for 4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline is Nc1ccc(-n2c3ccccc3c3cc(-c4ccc(OC(F)=C(F)F)cc4)ccc32)cc1.
What is the InChIKey of 4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline?
The InChIKey is PTIDSIXPWPKYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2O/c27-25(28)26(29)32-20-12-5-16(6-13-20)17-7-14-24-22(15-17)21-3-1-2-4-23(21)31(24)19-10-8-18(30)9-11-19/h1-15H,30H2.
What are the key properties of 4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline?
4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline has a molecular weight of 430.43 g/mol, XLogP of 7.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,2,2-trifluoroethenoxy)phenyl]carbazol-9-yl]aniline is sourced from PubChem (CID 59609680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).