(1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine

C15H12F5NO — CID 66512563

IUPAC(1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1ccc(COc2cc(F)ccc2F)cc1)C(F)(F)F
InChIInChI=1S/C15H12F5NO/c16-11-5-6-12(17)13(7-11)22-8-9-1-3-10(4-2-9)14(21)15(18,19)20/h1-7,14H,8,21H2/t14-/m0/s1
InChIKeyMGGJDFFKTFEAOP-AWEZNQCLSA-N
MW317.26 g/mol
LogP4.11
Rot. Bonds4

About (1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine

(1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine (PubChem CID 66512563) has the molecular formula C15H12F5NO and a molecular weight of 317.26 g/mol. Its IUPAC name is (1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine
PubChem CID66512563
Molecular FormulaC15H12F5NO
Molecular Weight317.26 g/mol
Exact Mass317.08
IUPAC Name(1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1ccc(COc2cc(F)ccc2F)cc1)C(F)(F)F
InChIInChI=1S/C15H12F5NO/c16-11-5-6-12(17)13(7-11)22-8-9-1-3-10(4-2-9)14(21)15(18,19)20/h1-7,14H,8,21H2/t14-/m0/s1
InChIKeyMGGJDFFKTFEAOP-AWEZNQCLSA-N
XLogP4.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-2-[4-[(2,5-difluorophenoxy)methyl]phenyl]acetic acid
CID 66513242
2-bromo-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2-difluoroethanone
CID 146006185
5-[(2,5-difluorophenoxy)methyl]pyridin-2-amine
CID 55168899
magnesium;1,4-difluoro-2-(phenylmethoxy)benzene;bromide
CID 91655643
[3-[(2,5-difluorophenoxy)methyl]-4-fluorophenyl]methanamine
CID 63269028
(1R)-2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanamine
CID 66512512
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine
CID 66512660
(1R)-1-[2-[(3,4-difluorophenyl)methoxy]-4-fluorophenyl]ethanamine
CID 82919188
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171243156
(1R)-2,2,2-trifluoro-1-[3-[(3-fluorophenyl)methoxy]phenyl]ethanamine
CID 66512164
4-bromo-1-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 114672595
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine (CID 66512563) is (1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine is N[C@@H](c1ccc(COc2cc(F)ccc2F)cc1)C(F)(F)F.
What is the InChIKey of (1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine?
The InChIKey is MGGJDFFKTFEAOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12F5NO/c16-11-5-6-12(17)13(7-11)22-8-9-1-3-10(4-2-9)14(21)15(18,19)20/h1-7,14H,8,21H2/t14-/m0/s1.
What are the key properties of (1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine?
(1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine has a molecular weight of 317.26 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 66512563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).