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

C34H44F12N2 — CID 172550499

IUPAC4-[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
SMILESCCCCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(CCCC)c(N)c(C(C)CC)c2)cc(C(C)CC)c1N
InChIInChI=1S/C34H44F12N2/c1-7-11-13-21-15-23(17-25(27(21)47)19(5)9-3)29(35,36)31(39,40)33(43,44)34(45,46)32(41,42)30(37,38)24-16-22(14-12-8-2)28(48)26(18-24)20(6)10-4/h15-20H,7-14,47-48H2,1-6H3
InChIKeyMULAWIUJZJQUNU-UHFFFAOYSA-N
MW708.72 g/mol
LogP11.99
Rot. Bonds17

About 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

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 (PubChem CID 172550499) has the molecular formula C34H44F12N2 and a molecular weight of 708.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID172550499
Molecular FormulaC34H44F12N2
Molecular Weight708.72 g/mol
Exact Mass708.33
IUPAC Name4-[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
SMILESCCCCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(CCCC)c(N)c(C(C)CC)c2)cc(C(C)CC)c1N
InChIInChI=1S/C34H44F12N2/c1-7-11-13-21-15-23(17-25(27(21)47)19(5)9-3)29(35,36)31(39,40)33(43,44)34(45,46)32(41,42)30(37,38)24-16-22(14-12-8-2)28(48)26(18-24)20(6)10-4/h15-20H,7-14,47-48H2,1-6H3
InChIKeyMULAWIUJZJQUNU-UHFFFAOYSA-N
XLogP11.99
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.72
LogP ≤ 511.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline
CID 172550400
4-[10-(4-amino-3-butan-2-yl-5-methylphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluorodecyl]-2-butan-2-yl-6-methylaniline
CID 172550333
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
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-[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
2-butyl-4,6-ditert-butylaniline
CID 167227063
2,6-diethyl-4-(1,1,2,2,3,3,4,4-octafluoro-4-iodobutyl)aniline
CID 177446076
4-[[4-amino-3,5-di(butan-2-yl)phenyl]methyl]-2,6-di(butan-2-yl)aniline
CID 18538234
3-butyl-5-(trifluoromethyl)pyridin-2-amine
CID 150650764
4-bromo-2-butan-2-yl-5-butylphenol
CID 118092244
1-butan-2-yl-2-butylbenzene;ethane;propane
CID 144927563
2,6-di(butan-2-yl)-4-butylphenol
CID 66619822

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c2cc(CCCC)c(N)c(C(C)CC)c2)cc(C(C)CC)c1N.
What is the InChIKey of 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?
The InChIKey is MULAWIUJZJQUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F12N2/c1-7-11-13-21-15-23(17-25(27(21)47)19(5)9-3)29(35,36)31(39,40)33(43,44)34(45,46)32(41,42)30(37,38)24-16-22(14-12-8-2)28(48)26(18-24)20(6)10-4/h15-20H,7-14,47-48H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 708.72 g/mol, XLogP of 11.99, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172550499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).