1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine

C13H19F9N2O — CID 130418452

IUPAC1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine
SMILESNC(F)(N1CCCCCC1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H19F9N2O/c14-9(12(19,20)21)10(15,16)7-25-8-11(17,18)13(22,23)24-5-3-1-2-4-6-24/h9H,1-8,23H2
InChIKeyBZDLFMSKVREWHJ-UHFFFAOYSA-N
MW390.29 g/mol
LogP3.63
Rot. Bonds7

About 1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine

1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine (PubChem CID 130418452) has the molecular formula C13H19F9N2O and a molecular weight of 390.29 g/mol. Its IUPAC name is 1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine.

Molecular Properties

Compound Name1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine
PubChem CID130418452
Molecular FormulaC13H19F9N2O
Molecular Weight390.29 g/mol
Exact Mass390.14
IUPAC Name1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine
SMILESNC(F)(N1CCCCCC1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H19F9N2O/c14-9(12(19,20)21)10(15,16)7-25-8-11(17,18)13(22,23)24-5-3-1-2-4-6-24/h9H,1-8,23H2
InChIKeyBZDLFMSKVREWHJ-UHFFFAOYSA-N
XLogP3.63
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]-4-(trifluoromethyl)piperidine
CID 130418367
(2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane
CID 99769513
1-[(2S)-1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]-3,5-bis(trifluoromethyl)piperidine
CID 137474498
3-(2,2,3,4,4,4-hexafluorobutoxy)propane-1,2-diol
CID 112758141
(2S)-1,1,1,2,3,3-hexafluoro-4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]butane
CID 98454452
(2R)-1,1,1,2,3,3-hexafluoro-4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]butane
CID 98454448
2,2,3,4,4,4-hexafluorobutyl carbonochloridate
CID 112758175
[(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate
CID 98041542
2,2,3,4,4,4-hexafluorobutyl propan-2-yl carbonate
CID 112758191
2,2,4,4,6,6-hexakis(2,2,3,4,4,4-hexafluorobutoxy)-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium
CID 57148375
5-bromo-1,1,1,2,3,3-hexafluoropentane
CID 154143021
1,1-bis(1,1,2,3,3,3-hexafluoropropyl)cyclohexane
CID 87672074

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine?
The IUPAC name of 1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine (CID 130418452) is 1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine.
What is the SMILES notation for 1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine?
The canonical SMILES for 1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine is NC(F)(N1CCCCCC1)C(F)(F)COCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine?
The InChIKey is BZDLFMSKVREWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F9N2O/c14-9(12(19,20)21)10(15,16)7-25-8-11(17,18)13(22,23)24-5-3-1-2-4-6-24/h9H,1-8,23H2.
What are the key properties of 1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine?
1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine has a molecular weight of 390.29 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propan-1-amine is sourced from PubChem (CID 130418452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).