(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine

C13H18F4N2O — CID 171228173

IUPAC(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C13H18F4N2O/c14-12(15)13(16,17)20-10-5-3-4-9(8-10)11(19)6-1-2-7-18/h3-5,8,11-12H,1-2,6-7,18-19H2/t11-/m0/s1
InChIKeyUULBILLBHYWBBS-NSHDSACASA-N
MW294.29 g/mol
LogP3.05
Rot. Bonds8

About (1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine

(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine (PubChem CID 171228173) has the molecular formula C13H18F4N2O and a molecular weight of 294.29 g/mol. Its IUPAC name is (1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine
PubChem CID171228173
Molecular FormulaC13H18F4N2O
Molecular Weight294.29 g/mol
Exact Mass294.14
IUPAC Name(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C13H18F4N2O/c14-12(15)13(16,17)20-10-5-3-4-9(8-10)11(19)6-1-2-7-18/h3-5,8,11-12H,1-2,6-7,18-19H2/t11-/m0/s1
InChIKeyUULBILLBHYWBBS-NSHDSACASA-N
XLogP3.05
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-amino-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-ol
CID 171208640
(1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine
CID 171225688
(1S)-2-fluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
CID 171208580
(1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine
CID 171228193
(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172
(1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171206110
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171228235
1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
(1R)-2,2,3,3,3-pentafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
CID 171312484
(1R)-1-(3-phenylmethoxyphenyl)pentane-1,5-diamine
CID 171211255
2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine
CID 3053563

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine?
The IUPAC name of (1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine (CID 171228173) is (1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine?
The canonical SMILES for (1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine is NCCCC[C@H](N)c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of (1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine?
The InChIKey is UULBILLBHYWBBS-NSHDSACASA-N. The full InChI is InChI=1S/C13H18F4N2O/c14-12(15)13(16,17)20-10-5-3-4-9(8-10)11(19)6-1-2-7-18/h3-5,8,11-12H,1-2,6-7,18-19H2/t11-/m0/s1.
What are the key properties of (1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine?
(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine has a molecular weight of 294.29 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 171228173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).