4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline

C33H32F6N2 — CID 139935965

IUPAC4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline
SMILESNc1ccc(CCCc2ccc(C(c3ccc(CCCc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H32F6N2/c34-32(35,36)31(33(37,38)39,27-15-7-23(8-16-27)3-1-5-25-11-19-29(40)20-12-25)28-17-9-24(10-18-28)4-2-6-26-13-21-30(41)22-14-26/h7-22H,1-6,40-41H2
InChIKeyDLQRXQDRBQNNRA-UHFFFAOYSA-N
MW570.62 g/mol
LogP8.61
Rot. Bonds10

About 4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline

4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline (PubChem CID 139935965) has the molecular formula C33H32F6N2 and a molecular weight of 570.62 g/mol. Its IUPAC name is 4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline.

Molecular Properties

Compound Name4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline
PubChem CID139935965
Molecular FormulaC33H32F6N2
Molecular Weight570.62 g/mol
Exact Mass570.25
IUPAC Name4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline
SMILESNc1ccc(CCCc2ccc(C(c3ccc(CCCc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H32F6N2/c34-32(35,36)31(33(37,38)39,27-15-7-23(8-16-27)3-1-5-25-11-19-29(40)20-12-25)28-17-9-24(10-18-28)4-2-6-26-13-21-30(41)22-14-26/h7-22H,1-6,40-41H2
InChIKeyDLQRXQDRBQNNRA-UHFFFAOYSA-N
XLogP8.61
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[3-[4-(trifluoromethyl)phenyl]propyl]benzene-1,4-diamine
CID 170212771
4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline
CID 142669911
4-[3-(4-aminophenyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]aniline
CID 22908509
4-[3-(4,4,4-trifluorobutylamino)propyl]aniline
CID 113327688
4-[[4-[3-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctan-3-yl]phenyl]methyl]aniline
CID 142669913
4-[5,5,6-tris(4-aminophenyl)hexyl]aniline
CID 174927585
4-(3-chloropropyl)aniline
CID 11805171
4-(2,2,2-trifluoroethyl)aniline
CID 14836858
1-[1,1,1,3,3,3-hexafluoro-2-(4-pent-4-enylphenyl)propan-2-yl]-4-prop-1-en-2-ylbenzene
CID 163828317
4-[3-(2-fluorophenyl)propyl]aniline
CID 47003655
4-[2-(trifluoromethoxy)ethyl]aniline
CID 75530474
4-[3-[4-(aminodiazenyl)phenyl]propyl]aniline
CID 122546962

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline?
The IUPAC name of 4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline (CID 139935965) is 4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline.
What is the SMILES notation for 4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline?
The canonical SMILES for 4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline is Nc1ccc(CCCc2ccc(C(c3ccc(CCCc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline?
The InChIKey is DLQRXQDRBQNNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F6N2/c34-32(35,36)31(33(37,38)39,27-15-7-23(8-16-27)3-1-5-25-11-19-29(40)20-12-25)28-17-9-24(10-18-28)4-2-6-26-13-21-30(41)22-14-26/h7-22H,1-6,40-41H2.
What are the key properties of 4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline?
4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline has a molecular weight of 570.62 g/mol, XLogP of 8.61, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-[4-[3-(4-aminophenyl)propyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]propyl]aniline is sourced from PubChem (CID 139935965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).