(1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine

C18H11F12N — CID 143923962

IUPAC(1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine
SMILESN[C@@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F12N/c19-15(20,21)10-1-8(2-11(6-10)16(22,23)24)3-14(31)9-4-12(17(25,26)27)7-13(5-9)18(28,29)30/h1-2,4-7,14H,3,31H2/t14-/m0/s1
InChIKeyPEVLUPWUDIOAEJ-AWEZNQCLSA-N
MW469.27 g/mol
LogP7.00
Rot. Bonds3

About (1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine

(1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine (PubChem CID 143923962) has the molecular formula C18H11F12N and a molecular weight of 469.27 g/mol. Its IUPAC name is (1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine
PubChem CID143923962
Molecular FormulaC18H11F12N
Molecular Weight469.27 g/mol
Exact Mass469.07
IUPAC Name(1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine
SMILESN[C@@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F12N/c19-15(20,21)10-1-8(2-11(6-10)16(22,23)24)3-14(31)9-4-12(17(25,26)27)7-13(5-9)18(28,29)30/h1-2,4-7,14H,3,31H2/t14-/m0/s1
InChIKeyPEVLUPWUDIOAEJ-AWEZNQCLSA-N
XLogP7.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.27
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171218097
1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine
CID 79020904
2-amino-3-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
CID 87789027
1-(3,5-difluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 62605037
2-phenyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43825128
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171198597
1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine
CID 64615079
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 66517668
ethyl 3-amino-3-[3-(2-hydroxypropyl)-5-(trifluoromethyl)phenyl]propanoate
CID 90023853
(2S)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514953

Frequently Asked Questions

What is the IUPAC name of (1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of (1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine (CID 143923962) is (1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for (1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine is N[C@@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine?
The InChIKey is PEVLUPWUDIOAEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H11F12N/c19-15(20,21)10-1-8(2-11(6-10)16(22,23)24)3-14(31)9-4-12(17(25,26)27)7-13(5-9)18(28,29)30/h1-2,4-7,14H,3,31H2/t14-/m0/s1.
What are the key properties of (1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine?
(1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine has a molecular weight of 469.27 g/mol, XLogP of 7.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 143923962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).