(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride

C12H17ClF4N2O — CID 171228235

IUPAC(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C12H16F4N2O.ClH/c13-11(14)12(15,16)19-9-5-3-8(4-6-9)10(18)2-1-7-17;/h3-6,10-11H,1-2,7,17-18H2;1H/t10-;/m0./s1
InChIKeyHKLDCLORDURSGR-PPHPATTJSA-N
MW316.73 g/mol
LogP3.08
Rot. Bonds7

About (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride

(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride (PubChem CID 171228235) has the molecular formula C12H17ClF4N2O and a molecular weight of 316.73 g/mol. Its IUPAC name is (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride
PubChem CID171228235
Molecular FormulaC12H17ClF4N2O
Molecular Weight316.73 g/mol
Exact Mass316.10
IUPAC Name(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C12H16F4N2O.ClH/c13-11(14)12(15,16)19-9-5-3-8(4-6-9)10(18)2-1-7-17;/h3-6,10-11H,1-2,7,17-18H2;1H/t10-;/m0./s1
InChIKeyHKLDCLORDURSGR-PPHPATTJSA-N
XLogP3.08
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
CID 171228261
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine
CID 171228248
(1R)-2-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
CID 171228229
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine
CID 171228244
(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine
CID 171228173
(2R)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515285
(2S)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515284
(1R)-1-[4-(difluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171206168
(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171218575
(1S)-3-fluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171227277
(1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171228277
(1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171220228

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride (CID 171228235) is (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride is Cl.NCCC[C@H](N)c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride?
The InChIKey is HKLDCLORDURSGR-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16F4N2O.ClH/c13-11(14)12(15,16)19-9-5-3-8(4-6-9)10(18)2-1-7-17;/h3-6,10-11H,1-2,7,17-18H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride?
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride has a molecular weight of 316.73 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171228235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).