N-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine

C13H17F12NO — CID 145366148

IUPACN-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine
SMILESCCC(CCNC(F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H17F12NO/c1-2-7(12(20,21)22)3-4-26-9(15)11(18,19)6-27-5-10(16,17)8(14)13(23,24)25/h7-9,26H,2-6H2,1H3
InChIKeyRFAUSPMMVVLUEI-UHFFFAOYSA-N
MW431.26 g/mol
LogP5.04
Rot. Bonds11

About N-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine

N-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine (PubChem CID 145366148) has the molecular formula C13H17F12NO and a molecular weight of 431.26 g/mol. Its IUPAC name is N-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine.

Molecular Properties

Compound NameN-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine
PubChem CID145366148
Molecular FormulaC13H17F12NO
Molecular Weight431.26 g/mol
Exact Mass431.11
IUPAC NameN-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine
SMILESCCC(CCNC(F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H17F12NO/c1-2-7(12(20,21)22)3-4-26-9(15)11(18,19)6-27-5-10(16,17)8(14)13(23,24)25/h7-9,26H,2-6H2,1H3
InChIKeyRFAUSPMMVVLUEI-UHFFFAOYSA-N
XLogP5.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.26
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine?
The IUPAC name of N-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine (CID 145366148) is N-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine.
What is the SMILES notation for N-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine?
The canonical SMILES for N-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine is CCC(CCNC(F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine?
The InChIKey is RFAUSPMMVVLUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F12NO/c1-2-7(12(20,21)22)3-4-26-9(15)11(18,19)6-27-5-10(16,17)8(14)13(23,24)25/h7-9,26H,2-6H2,1H3.
What are the key properties of N-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine?
N-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine has a molecular weight of 431.26 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]-3-(trifluoromethyl)pentan-1-amine is sourced from PubChem (CID 145366148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).