N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine

C13H12F17N — CID 166808286

IUPACN-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine
SMILESCCNC(C)(C)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/C13H12F17N/c1-4-31-5(2,3)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,4H2,1-3H3
InChIKeyWBTWHKKDRWIJEX-UHFFFAOYSA-N
MW505.21 g/mol
LogP6.38
Rot. Bonds9

About N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine

N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine (PubChem CID 166808286) has the molecular formula C13H12F17N and a molecular weight of 505.21 g/mol. Its IUPAC name is N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine.

Molecular Properties

Compound NameN-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine
PubChem CID166808286
Molecular FormulaC13H12F17N
Molecular Weight505.21 g/mol
Exact Mass505.07
IUPAC NameN-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine
SMILESCCNC(C)(C)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/C13H12F17N/c1-4-31-5(2,3)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,4H2,1-3H3
InChIKeyWBTWHKKDRWIJEX-UHFFFAOYSA-N
XLogP6.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.21
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 22712913
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1,1,1,2,2,3,3,4,4-nonafluoro-5,5-dimethylhexane
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1,1,1,2,2,3,3,5,5,5-decafluoro-4-methyl-4-(trifluoromethyl)pentane
CID 11515508
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluorodecane
CID 22600357
4,4,5,5,6,6,7,7,8,8,8-undecafluoro-3-methyloctan-3-ol
CID 151697911
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31-trihexacontafluorotritriacontane
CID 175957898
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-2-methylnonan-2-amine
CID 87970536
ethane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluorotetradecane
CID 142493287
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine?
The IUPAC name of N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine (CID 166808286) is N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine.
What is the SMILES notation for N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine?
The canonical SMILES for N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine is CCNC(C)(C)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 N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine?
The InChIKey is WBTWHKKDRWIJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F17N/c1-4-31-5(2,3)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,4H2,1-3H3.
What are the key properties of N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine?
N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine has a molecular weight of 505.21 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecan-2-amine is sourced from PubChem (CID 166808286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).