(S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine

C16H12F7NO2 — CID 171242513

IUPAC(S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
SMILESN[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C16H12F7NO2/c17-14(18)15(19,20)25-12-3-1-2-10(8-12)13(24)9-4-6-11(7-5-9)26-16(21,22)23/h1-8,13-14H,24H2/t13-/m0/s1
InChIKeyVHHMAKSGJAWQCH-ZDUSSCGKSA-N
MW383.26 g/mol
LogP4.87
Rot. Bonds6

About (S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine

(S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine (PubChem CID 171242513) has the molecular formula C16H12F7NO2 and a molecular weight of 383.26 g/mol. Its IUPAC name is (S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name(S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
PubChem CID171242513
Molecular FormulaC16H12F7NO2
Molecular Weight383.26 g/mol
Exact Mass383.08
IUPAC Name(S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
SMILESN[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C16H12F7NO2/c17-14(18)15(19,20)25-12-3-1-2-10(8-12)13(24)9-4-6-11(7-5-9)26-16(21,22)23/h1-8,13-14H,24H2/t13-/m0/s1
InChIKeyVHHMAKSGJAWQCH-ZDUSSCGKSA-N
XLogP4.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-[3-(difluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171241669
3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171245719
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
(3-bromo-4-fluorophenyl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 82790039
(1S)-2-fluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
CID 171208580
(R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171245523
(1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine
CID 171228193
(1R)-2,2,3,3,3-pentafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
CID 171312484
methyl 3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzoate
CID 171250951
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol
CID 171245554
thiophen-2-yl-[3-(trifluoromethoxy)phenyl]methanamine
CID 55132689

Frequently Asked Questions

What is the IUPAC name of (S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of (S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine (CID 171242513) is (S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for (S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for (S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine is N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of (S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is VHHMAKSGJAWQCH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H12F7NO2/c17-14(18)15(19,20)25-12-3-1-2-10(8-12)13(24)9-4-6-11(7-5-9)26-16(21,22)23/h1-8,13-14H,24H2/t13-/m0/s1.
What are the key properties of (S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine?
(S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 383.26 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 171242513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).