ethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine

C12H8F21NO — CID 175197011

IUPACethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine
SMILESCCO.NC(F)(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)C(F)(F)F
InChIInChI=1S/C10H2F21N.C2H6O/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32;1-2-3/h32H2;3H,2H2,1H3
InChIKeyNLDDIFKNKUQPLY-UHFFFAOYSA-N
MW581.16 g/mol
LogP6.18
Rot. Bonds8

About ethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine

ethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine (PubChem CID 175197011) has the molecular formula C12H8F21NO and a molecular weight of 581.16 g/mol. Its IUPAC name is ethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine.

Molecular Properties

Compound Nameethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine
PubChem CID175197011
Molecular FormulaC12H8F21NO
Molecular Weight581.16 g/mol
Exact Mass581.03
IUPAC Nameethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine
SMILESCCO.NC(F)(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)C(F)(F)F
InChIInChI=1S/C10H2F21N.C2H6O/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32;1-2-3/h32H2;3H,2H2,1H3
InChIKeyNLDDIFKNKUQPLY-UHFFFAOYSA-N
XLogP6.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.16
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine?
The IUPAC name of ethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine (CID 175197011) is ethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine.
What is the SMILES notation for ethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine?
The canonical SMILES for ethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine is CCO.NC(F)(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)C(F)(F)F.
What is the InChIKey of ethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine?
The InChIKey is NLDDIFKNKUQPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F21N.C2H6O/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32;1-2-3/h32H2;3H,2H2,1H3.
What are the key properties of ethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine?
ethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine has a molecular weight of 581.16 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-1-amine is sourced from PubChem (CID 175197011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).