4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine

C17H9F19N2O — CID 150593958

IUPAC4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine
SMILESCc1cc(N)c(N)cc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H9F19N2O/c1-4-2-5(37)6(38)3-7(4)39-9(19)8(18)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)36/h2-3H,37-38H2,1H3
InChIKeyIQLPTYMQGVOOOB-UHFFFAOYSA-N
MW618.23 g/mol
LogP7.66
Rot. Bonds9

About 4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine

4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine (PubChem CID 150593958) has the molecular formula C17H9F19N2O and a molecular weight of 618.23 g/mol. Its IUPAC name is 4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine
PubChem CID150593958
Molecular FormulaC17H9F19N2O
Molecular Weight618.23 g/mol
Exact Mass618.04
IUPAC Name4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine
SMILESCc1cc(N)c(N)cc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H9F19N2O/c1-4-2-5(37)6(38)3-7(4)39-9(19)8(18)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)36/h2-3H,37-38H2,1H3
InChIKeyIQLPTYMQGVOOOB-UHFFFAOYSA-N
XLogP7.66
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.23
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine?
The IUPAC name of 4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine (CID 150593958) is 4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine.
What is the SMILES notation for 4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine?
The canonical SMILES for 4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine is Cc1cc(N)c(N)cc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine?
The InChIKey is IQLPTYMQGVOOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F19N2O/c1-4-2-5(37)6(38)3-7(4)39-9(19)8(18)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)36/h2-3H,37-38H2,1H3.
What are the key properties of 4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine?
4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine has a molecular weight of 618.23 g/mol, XLogP of 7.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodec-1-enoxy)benzene-1,2-diamine is sourced from PubChem (CID 150593958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).