3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine

C15H12F6N2O — CID 87963054

IUPAC3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine
SMILESNc1cccc(OC(F)(c2ccccc2)C(F)(F)C(F)(F)F)c1N
InChIInChI=1S/C15H12F6N2O/c16-13(9-5-2-1-3-6-9,14(17,18)15(19,20)21)24-11-8-4-7-10(22)12(11)23/h1-8H,22-23H2
InChIKeyQXGGMTBHYJZCNB-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.25
Rot. Bonds4

About 3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine

3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine (PubChem CID 87963054) has the molecular formula C15H12F6N2O and a molecular weight of 350.26 g/mol. Its IUPAC name is 3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine
PubChem CID87963054
Molecular FormulaC15H12F6N2O
Molecular Weight350.26 g/mol
Exact Mass350.09
IUPAC Name3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine
SMILESNc1cccc(OC(F)(c2ccccc2)C(F)(F)C(F)(F)F)c1N
InChIInChI=1S/C15H12F6N2O/c16-13(9-5-2-1-3-6-9,14(17,18)15(19,20)21)24-11-8-4-7-10(22)12(11)23/h1-8H,22-23H2
InChIKeyQXGGMTBHYJZCNB-UHFFFAOYSA-N
XLogP4.25
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1,2,2,3,3,3-heptafluoropropoxy)aniline
CID 139854943
2-(1,2,2,3,3,3-hexafluoro-1-phenoxypropyl)aniline
CID 174893224
3-(1,2,2,2-tetrafluoroethoxy)benzene-1,2-diamine
CID 70379476
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
3-[diamino(phenyl)methyl]benzene-1,2-diamine
CID 54107045
3-phenylmethoxybenzene-1,2-diamine;hydrochloride
CID 172882825
2-(2-bromo-1,1,2,2-tetrafluoroethoxy)aniline
CID 87396327
2-fluoro-3-(trifluoromethoxy)aniline
CID 25210503
4-(1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoro-1-phenylheptoxy)benzaldehyde
CID 87168407
(1,2,2,3,3,4,4,4-octafluoro-1-phenylbutyl)benzene
CID 139761767
methanol;3-methoxybenzene-1,2-diamine
CID 174908169
2-amino-6-(trifluoromethoxy)benzoic acid
CID 11096155

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine?
The IUPAC name of 3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine (CID 87963054) is 3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine.
What is the SMILES notation for 3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine?
The canonical SMILES for 3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine is Nc1cccc(OC(F)(c2ccccc2)C(F)(F)C(F)(F)F)c1N.
What is the InChIKey of 3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine?
The InChIKey is QXGGMTBHYJZCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2O/c16-13(9-5-2-1-3-6-9,14(17,18)15(19,20)21)24-11-8-4-7-10(22)12(11)23/h1-8H,22-23H2.
What are the key properties of 3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine?
3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine has a molecular weight of 350.26 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2,3,3,3-hexafluoro-1-phenylpropoxy)benzene-1,2-diamine is sourced from PubChem (CID 87963054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).