4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline

C32H18F34N2S2 — CID 132556432

IUPAC4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline
SMILESNc1ccc(-c2ccc(N)cc2SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C32H18F34N2S2/c33-17(34,19(37,38)21(41,42)23(45,46)25(49,50)27(53,54)29(57,58)31(61,62)63)5-7-69-15-9-11(67)1-3-13(15)14-4-2-12(68)10-16(14)70-8-6-18(35,36)20(39,40)22(43,44)24(47,48)26(51,52)28(55,56)30(59,60)32(64,65)66/h1-4,9-10H,5-8,67-68H2
InChIKeySOMYIWBVRXJGRK-UHFFFAOYSA-N
MW1140.58 g/mol
LogP15.50
Rot. Bonds21

About 4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline

4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline (PubChem CID 132556432) has the molecular formula C32H18F34N2S2 and a molecular weight of 1140.58 g/mol. Its IUPAC name is 4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline.

Molecular Properties

Compound Name4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline
PubChem CID132556432
Molecular FormulaC32H18F34N2S2
Molecular Weight1140.58 g/mol
Exact Mass1140.04
IUPAC Name4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline
SMILESNc1ccc(-c2ccc(N)cc2SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C32H18F34N2S2/c33-17(34,19(37,38)21(41,42)23(45,46)25(49,50)27(53,54)29(57,58)31(61,62)63)5-7-69-15-9-11(67)1-3-13(15)14-4-2-12(68)10-16(14)70-8-6-18(35,36)20(39,40)22(43,44)24(47,48)26(51,52)28(55,56)30(59,60)32(64,65)66/h1-4,9-10H,5-8,67-68H2
InChIKeySOMYIWBVRXJGRK-UHFFFAOYSA-N
XLogP15.50
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001140.58
LogP ≤ 515.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline?
The IUPAC name of 4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline (CID 132556432) is 4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline.
What is the SMILES notation for 4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline?
The canonical SMILES for 4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline is Nc1ccc(-c2ccc(N)cc2SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline?
The InChIKey is SOMYIWBVRXJGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F34N2S2/c33-17(34,19(37,38)21(41,42)23(45,46)25(49,50)27(53,54)29(57,58)31(61,62)63)5-7-69-15-9-11(67)1-3-13(15)14-4-2-12(68)10-16(14)70-8-6-18(35,36)20(39,40)22(43,44)24(47,48)26(51,52)28(55,56)30(59,60)32(64,65)66/h1-4,9-10H,5-8,67-68H2.
What are the key properties of 4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline?
4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline has a molecular weight of 1140.58 g/mol, XLogP of 15.50, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)phenyl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)aniline is sourced from PubChem (CID 132556432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).