1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol

C16H14F5NO — CID 15942073

IUPAC1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol
SMILESN[C@@H](c1ccc(-c2ccc(C(O)C(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C16H14F5NO/c17-15(18)13(23)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(22)16(19,20)21/h1-8,13-15,23H,22H2/t13?,14-/m0/s1
InChIKeyTVJXAISMRLOSOX-KZUDCZAMSA-N
MW331.28 g/mol
LogP4.21
Rot. Bonds4

About 1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol

1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol (PubChem CID 15942073) has the molecular formula C16H14F5NO and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol.

Molecular Properties

Compound Name1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol
PubChem CID15942073
Molecular FormulaC16H14F5NO
Molecular Weight331.28 g/mol
Exact Mass331.10
IUPAC Name1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol
SMILESN[C@@H](c1ccc(-c2ccc(C(O)C(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C16H14F5NO/c17-15(18)13(23)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(22)16(19,20)21/h1-8,13-15,23H,22H2/t13?,14-/m0/s1
InChIKeyTVJXAISMRLOSOX-KZUDCZAMSA-N
XLogP4.21
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol?
The IUPAC name of 1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol (CID 15942073) is 1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol.
What is the SMILES notation for 1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol?
The canonical SMILES for 1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol is N[C@@H](c1ccc(-c2ccc(C(O)C(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol?
The InChIKey is TVJXAISMRLOSOX-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H14F5NO/c17-15(18)13(23)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(22)16(19,20)21/h1-8,13-15,23H,22H2/t13?,14-/m0/s1.
What are the key properties of 1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol?
1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol has a molecular weight of 331.28 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]phenyl]-2,2-difluoroethanol is sourced from PubChem (CID 15942073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).