N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline

C18H18F13NO — CID 156763948

IUPACN,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(N(C)C)c1
InChIInChI=1S/C18H18F13NO/c1-12(33-4,10-6-5-7-11(8-10)32(2)3)9-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h5-8H,9H2,1-4H3
InChIKeyWQXFFIHKIGASDK-UHFFFAOYSA-N
MW511.32 g/mol
LogP6.74
Rot. Bonds9

About N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline

N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline (PubChem CID 156763948) has the molecular formula C18H18F13NO and a molecular weight of 511.32 g/mol. Its IUPAC name is N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline
PubChem CID156763948
Molecular FormulaC18H18F13NO
Molecular Weight511.32 g/mol
Exact Mass511.12
IUPAC NameN,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(N(C)C)c1
InChIInChI=1S/C18H18F13NO/c1-12(33-4,10-6-5-7-11(8-10)32(2)3)9-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h5-8H,9H2,1-4H3
InChIKeyWQXFFIHKIGASDK-UHFFFAOYSA-N
XLogP6.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.32
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156763952
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058
2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764472
3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-methoxyundecan-2-yl)benzonitrile
CID 156765174
1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156764847
1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156763353
1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763335
ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate
CID 156763351
ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate
CID 156764366
1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
CID 156765438
1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763960
1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156764195

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline?
The IUPAC name of N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline (CID 156763948) is N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline.
What is the SMILES notation for N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline?
The canonical SMILES for N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline is COC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(N(C)C)c1.
What is the InChIKey of N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline?
The InChIKey is WQXFFIHKIGASDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F13NO/c1-12(33-4,10-6-5-7-11(8-10)32(2)3)9-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h5-8H,9H2,1-4H3.
What are the key properties of N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline?
N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline has a molecular weight of 511.32 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline is sourced from PubChem (CID 156763948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).