4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline

C30H32F16N2O2 — CID 172550465

IUPAC4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline
SMILESCCCCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(CCCC)c(N)c(OC)c2)cc(OC)c1N
InChIInChI=1S/C30H32F16N2O2/c1-5-7-9-15-11-17(13-19(49-3)21(15)47)23(31,32)25(35,36)27(39,40)29(43,44)30(45,46)28(41,42)26(37,38)24(33,34)18-12-16(10-8-6-2)22(48)20(14-18)50-4/h11-14H,5-10,47-48H2,1-4H3
InChIKeyGAEITCHKTNIOGT-UHFFFAOYSA-N
MW756.57 g/mol
LogP10.25
Rot. Bonds17

About 4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline

4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline (PubChem CID 172550465) has the molecular formula C30H32F16N2O2 and a molecular weight of 756.57 g/mol. Its IUPAC name is 4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline.

Molecular Properties

Compound Name4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline
PubChem CID172550465
Molecular FormulaC30H32F16N2O2
Molecular Weight756.57 g/mol
Exact Mass756.22
IUPAC Name4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline
SMILESCCCCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(CCCC)c(N)c(OC)c2)cc(OC)c1N
InChIInChI=1S/C30H32F16N2O2/c1-5-7-9-15-11-17(13-19(49-3)21(15)47)23(31,32)25(35,36)27(39,40)29(43,44)30(45,46)28(41,42)26(37,38)24(33,34)18-12-16(10-8-6-2)22(48)20(14-18)50-4/h11-14H,5-10,47-48H2,1-4H3
InChIKeyGAEITCHKTNIOGT-UHFFFAOYSA-N
XLogP10.25
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.57
LogP ≤ 510.25
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-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline with MolForge

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Related Compounds

4-[6-(4-amino-3-methoxy-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-methoxy-6-propylaniline
CID 172550341
4-[6-(4-amino-3-butan-2-yl-5-butylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]-2-butan-2-yl-6-butylaniline
CID 172550499
4-[10-(4-amino-3-methyl-5-propylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-methyl-6-propylaniline
CID 172550407
4-[8-(4-amino-3-cyclopropyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-cyclopropyl-6-methoxyaniline
CID 172550494
2-butyl-4,6-ditert-butylaniline
CID 167227063
4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline
CID 150650015
2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline
CID 177446076
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
2-methoxy-6-methyl-4-(trifluoromethyl)aniline
CID 131484039
3-butyl-5-(trifluoromethyl)pyridin-2-amine
CID 150650764
1-butyl-4-methoxy-2,5-dimethylbenzene
CID 142173395
2-butyl-4-methoxy-3-methylaniline
CID 134964054

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline?
The IUPAC name of 4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline (CID 172550465) is 4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline.
What is the SMILES notation for 4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline?
The canonical SMILES for 4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline is CCCCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(CCCC)c(N)c(OC)c2)cc(OC)c1N.
What is the InChIKey of 4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline?
The InChIKey is GAEITCHKTNIOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F16N2O2/c1-5-7-9-15-11-17(13-19(49-3)21(15)47)23(31,32)25(35,36)27(39,40)29(43,44)30(45,46)28(41,42)26(37,38)24(33,34)18-12-16(10-8-6-2)22(48)20(14-18)50-4/h11-14H,5-10,47-48H2,1-4H3.
What are the key properties of 4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline?
4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline has a molecular weight of 756.57 g/mol, XLogP of 10.25, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline is sourced from PubChem (CID 172550465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).