ethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine

C29H40F11N3S — CID 153353791

IUPACethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCC.CCC(C)C.NCCc1ccc(C(F)(F)F)cc1.Nc1ccc(C(F)(F)F)cc1.Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C9H10F3N.C7H6F3N.C6H6F5NS.C5H12.C2H6/c10-9(11,12)8-3-1-7(2-4-8)5-6-13;8-7(9,10)5-1-3-6(11)4-2-5;7-13(8,9,10,11)6-3-1-5(12)2-4-6;1-4-5(2)3;1-2/h1-4H,5-6,13H2;1-4H,11H2;1-4H,12H2;5H,4H2,1-3H3;1-2H3
InChIKeyIBWMHBBGLMCXGF-UHFFFAOYSA-N
MW671.71 g/mol
LogP11.50
Rot. Bonds4

About ethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine

ethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 153353791) has the molecular formula C29H40F11N3S and a molecular weight of 671.71 g/mol. Its IUPAC name is ethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Nameethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID153353791
Molecular FormulaC29H40F11N3S
Molecular Weight671.71 g/mol
Exact Mass671.28
IUPAC Nameethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCC.CCC(C)C.NCCc1ccc(C(F)(F)F)cc1.Nc1ccc(C(F)(F)F)cc1.Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C9H10F3N.C7H6F3N.C6H6F5NS.C5H12.C2H6/c10-9(11,12)8-3-1-7(2-4-8)5-6-13;8-7(9,10)5-1-3-6(11)4-2-5;7-13(8,9,10,11)6-3-1-5(12)2-4-6;1-4-5(2)3;1-2/h1-4H,5-6,13H2;1-4H,11H2;1-4H,12H2;5H,4H2,1-3H3;1-2H3
InChIKeyIBWMHBBGLMCXGF-UHFFFAOYSA-N
XLogP11.50
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.71
LogP ≤ 511.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine
CID 116992235
2-[4-(1,1,2,2-tetrafluoroethyl)phenyl]ethanamine
CID 84724736
pentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane
CID 54134120
2-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanamine
CID 105348964
(2R)-2-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propane-1,2-diamine
CID 104868043
4-N-[3-[4-(trifluoromethyl)phenyl]propyl]benzene-1,4-diamine
CID 170212771
molecular iodine;4-(trifluoromethyl)aniline
CID 158841642
2,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 83160551
1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154675698
1-(4-aminophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 159232432
3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]butan-1-amine
CID 81194337
2-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 62724100

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of ethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine (CID 153353791) is ethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for ethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for ethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine is CC.CCC(C)C.NCCc1ccc(C(F)(F)F)cc1.Nc1ccc(C(F)(F)F)cc1.Nc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of ethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is IBWMHBBGLMCXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N.C7H6F3N.C6H6F5NS.C5H12.C2H6/c10-9(11,12)8-3-1-7(2-4-8)5-6-13;8-7(9,10)5-1-3-6(11)4-2-5;7-13(8,9,10,11)6-3-1-5(12)2-4-6;1-4-5(2)3;1-2/h1-4H,5-6,13H2;1-4H,11H2;1-4H,12H2;5H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine?
ethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 671.71 g/mol, XLogP of 11.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbutane;4-(pentafluoro-λ6-sulfanyl)aniline;4-(trifluoromethyl)aniline;2-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 153353791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).