(1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine

C27H24F5NO — CID 90073950

IUPAC(1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine
SMILESC[C@@H]([C@@H]1CC=C(c2cc(F)c(C(F)(F)F)c(F)c2)O1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H24F5NO/c1-18(33(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20)24-12-13-25(34-24)21-14-22(28)26(23(29)15-21)27(30,31)32/h2-11,13-15,18,24H,12,16-17H2,1H3/t18-,24-/m0/s1
InChIKeyZUIWLBNHJWWTNT-UUOWRZLLSA-N
MW473.49 g/mol
LogP7.20
Rot. Bonds7

About (1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine

(1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine (PubChem CID 90073950) has the molecular formula C27H24F5NO and a molecular weight of 473.49 g/mol. Its IUPAC name is (1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine
PubChem CID90073950
Molecular FormulaC27H24F5NO
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name(1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine
SMILESC[C@@H]([C@@H]1CC=C(c2cc(F)c(C(F)(F)F)c(F)c2)O1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H24F5NO/c1-18(33(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20)24-12-13-25(34-24)21-14-22(28)26(23(29)15-21)27(30,31)32/h2-11,13-15,18,24H,12,16-17H2,1H3/t18-,24-/m0/s1
InChIKeyZUIWLBNHJWWTNT-UUOWRZLLSA-N
XLogP7.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N,N-dibenzyl-1-[(2R)-oxiran-2-yl]ethanamine
CID 11173187
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CID 70794652
N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine
CID 143793924
2-[1-(dibenzylamino)-2-methylpropyl]-2,3-dihydropyran-6-one
CID 67588476
N,N-dibenzyl-1-piperidin-2-ylethanamine
CID 131021341
(1S,2R)-N,N-dibenzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-amine
CID 102426126
(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one
CID 100936907
N-benzyl-N-(2-piperidin-4-ylethyl)propan-2-amine
CID 54911022
N'-benzyl-N'-[1-(3,5-difluorophenyl)ethyl]ethane-1,2-diamine
CID 106511356
3-N-benzyl-3-N-cyclopropylbutane-1,3-diamine
CID 60914508
N-benzyl-1,1,1-trifluoro-N-prop-2-enylpent-4-en-2-amine
CID 11357688
(1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine
CID 101154688

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine?
The IUPAC name of (1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine (CID 90073950) is (1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine.
What is the SMILES notation for (1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine?
The canonical SMILES for (1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine is C[C@@H]([C@@H]1CC=C(c2cc(F)c(C(F)(F)F)c(F)c2)O1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine?
The InChIKey is ZUIWLBNHJWWTNT-UUOWRZLLSA-N. The full InChI is InChI=1S/C27H24F5NO/c1-18(33(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20)24-12-13-25(34-24)21-14-22(28)26(23(29)15-21)27(30,31)32/h2-11,13-15,18,24H,12,16-17H2,1H3/t18-,24-/m0/s1.
What are the key properties of (1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine?
(1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine has a molecular weight of 473.49 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dibenzyl-1-[(2S)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine is sourced from PubChem (CID 90073950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).