N-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine

C28H32F9NO2 — CID 102160684

IUPACN-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine
SMILESCC[C@H](C)COc1ccc(/N=C/c2ccc(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H32F9NO2/c1-3-20(2)19-40-24-14-10-22(11-15-24)38-18-21-8-12-23(13-9-21)39-17-7-5-4-6-16-25(29,30)26(31,32)27(33,34)28(35,36)37/h8-15,18,20H,3-7,16-17,19H2,1-2H3/b38-18+/t20-/m0/s1
InChIKeyOABZBRPBWOBJQL-NGOYJHRKSA-N
MW585.55 g/mol
LogP9.66
Rot. Bonds16

About N-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine

N-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine (PubChem CID 102160684) has the molecular formula C28H32F9NO2 and a molecular weight of 585.55 g/mol. Its IUPAC name is N-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine.

Molecular Properties

Compound NameN-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine
PubChem CID102160684
Molecular FormulaC28H32F9NO2
Molecular Weight585.55 g/mol
Exact Mass585.23
IUPAC NameN-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine
SMILESCC[C@H](C)COc1ccc(/N=C/c2ccc(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H32F9NO2/c1-3-20(2)19-40-24-14-10-22(11-15-24)38-18-21-8-12-23(13-9-21)39-17-7-5-4-6-16-25(29,30)26(31,32)27(33,34)28(35,36)37/h8-15,18,20H,3-7,16-17,19H2,1-2H3/b38-18+/t20-/m0/s1
InChIKeyOABZBRPBWOBJQL-NGOYJHRKSA-N
XLogP9.66
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.55
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine
CID 102483789
1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-[4-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]phenyl]phenyl]methanimine
CID 102041852
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
CID 101084662
1-(4-hexoxyphenyl)-N-(4-nonylphenyl)methanimine
CID 2753464
N-(4-decylphenyl)-1-(4-pentadecoxyphenyl)methanimine
CID 101243686
1-[4-[3-[4-[(4-methoxyphenyl)diazenyl]phenoxy]propoxy]phenyl]-N-[4-[5-[4-[[4-[3-[4-[(4-methoxyphenyl)diazenyl]phenoxy]propoxy]phenyl]methylideneamino]phenoxy]pentoxy]phenyl]methanimine
CID 101153259
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine?
The IUPAC name of N-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine (CID 102160684) is N-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine.
What is the SMILES notation for N-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine?
The canonical SMILES for N-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine is CC[C@H](C)COc1ccc(/N=C/c2ccc(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine?
The InChIKey is OABZBRPBWOBJQL-NGOYJHRKSA-N. The full InChI is InChI=1S/C28H32F9NO2/c1-3-20(2)19-40-24-14-10-22(11-15-24)38-18-21-8-12-23(13-9-21)39-17-7-5-4-6-16-25(29,30)26(31,32)27(33,34)28(35,36)37/h8-15,18,20H,3-7,16-17,19H2,1-2H3/b38-18+/t20-/m0/s1.
What are the key properties of N-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine?
N-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine has a molecular weight of 585.55 g/mol, XLogP of 9.66, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine is sourced from PubChem (CID 102160684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).