3-(4,4,4-trifluorobutoxy)heptan-4-amine

C11H22F3NO — CID 82788570

IUPAC3-(4,4,4-trifluorobutoxy)heptan-4-amine
SMILESCCCC(N)C(CC)OCCCC(F)(F)F
InChIInChI=1S/C11H22F3NO/c1-3-6-9(15)10(4-2)16-8-5-7-11(12,13)14/h9-10H,3-8,15H2,1-2H3
InChIKeyUIJGRDNAABPVFL-UHFFFAOYSA-N
MW241.30 g/mol
LogP3.25
Rot. Bonds8

About 3-(4,4,4-trifluorobutoxy)heptan-4-amine

3-(4,4,4-trifluorobutoxy)heptan-4-amine (PubChem CID 82788570) has the molecular formula C11H22F3NO and a molecular weight of 241.30 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutoxy)heptan-4-amine.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutoxy)heptan-4-amine
PubChem CID82788570
Molecular FormulaC11H22F3NO
Molecular Weight241.30 g/mol
Exact Mass241.17
IUPAC Name3-(4,4,4-trifluorobutoxy)heptan-4-amine
SMILESCCCC(N)C(CC)OCCCC(F)(F)F
InChIInChI=1S/C11H22F3NO/c1-3-6-9(15)10(4-2)16-8-5-7-11(12,13)14/h9-10H,3-8,15H2,1-2H3
InChIKeyUIJGRDNAABPVFL-UHFFFAOYSA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,6R)-2-methyl-6-(trifluoromethyl)oxan-3-amine
CID 129076819
(1R)-1-(4,4-Difluorotetrahydro-2H-pyran-2-yl)propan-1-amine
CID 164536563
1-(4,4-Difluorooxan-2-yl)propan-1-amine
CID 167116977
trans-(2R,3R)-11,11-difluoro-2-methyl-1,5-dioxacyclohexadecan-3-amine
CID 178708572
trans-(2R,3R)-7,7,12,12-tetrafluoro-2-methyl-1,5-dioxacyclohexadecan-3-amine
CID 178708707
trans-(2R,3R)-7,8,12,12-tetrafluoro-2-methyl-1,5-dioxacyclohexadecan-3-amine
CID 178709049
2-(2,2,2-Trifluoroethoxy)pentan-3-amine
CID 16786337
2-(2,2,2-Trifluoroethoxy)cycloheptan-1-amine
CID 16786717
2-(2,2,2-Trifluoroethoxy)cyclooctan-1-amine
CID 16793881
3,3,3-Trifluoro-2-octan-2-yloxypropan-1-amine
CID 43752954
3,3,3-Trifluoro-2-heptoxypropan-1-amine
CID 43752955
3,3,3-Trifluoro-2-hexoxypropan-1-amine
CID 43752962

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutoxy)heptan-4-amine?
The IUPAC name of 3-(4,4,4-trifluorobutoxy)heptan-4-amine (CID 82788570) is 3-(4,4,4-trifluorobutoxy)heptan-4-amine.
What is the SMILES notation for 3-(4,4,4-trifluorobutoxy)heptan-4-amine?
The canonical SMILES for 3-(4,4,4-trifluorobutoxy)heptan-4-amine is CCCC(N)C(CC)OCCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutoxy)heptan-4-amine?
The InChIKey is UIJGRDNAABPVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3NO/c1-3-6-9(15)10(4-2)16-8-5-7-11(12,13)14/h9-10H,3-8,15H2,1-2H3.
What are the key properties of 3-(4,4,4-trifluorobutoxy)heptan-4-amine?
3-(4,4,4-trifluorobutoxy)heptan-4-amine has a molecular weight of 241.30 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutoxy)heptan-4-amine is sourced from PubChem (CID 82788570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).