(5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine

C17H21F6N3 — CID 16745883

IUPAC(5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine
SMILESCCC(C)[C@H]1CN=C(N)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H21F6N3/c1-3-10(2)14-9-25-15(24)26(14)5-4-11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h6-8,10,14H,3-5,9H2,1-2H3,(H2,24,25)/t10?,14-/m1/s1
InChIKeyJPJRQHSTSXMSNH-LNUXAPHWSA-N
MW381.36 g/mol
LogP4.31
Rot. Bonds5

About (5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine

(5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine (PubChem CID 16745883) has the molecular formula C17H21F6N3 and a molecular weight of 381.36 g/mol. Its IUPAC name is (5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name(5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine
PubChem CID16745883
Molecular FormulaC17H21F6N3
Molecular Weight381.36 g/mol
Exact Mass381.16
IUPAC Name(5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine
SMILESCCC(C)[C@H]1CN=C(N)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H21F6N3/c1-3-10(2)14-9-25-15(24)26(14)5-4-11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h6-8,10,14H,3-5,9H2,1-2H3,(H2,24,25)/t10?,14-/m1/s1
InChIKeyJPJRQHSTSXMSNH-LNUXAPHWSA-N
XLogP4.31
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 25102539
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CID 25102542
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CID 25102546
CID 25102546
CID 25102548
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CID 25102676
CID 25102676
CID 25102695
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CID 145962974
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CID 145963265
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CID 91864674

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine?
The IUPAC name of (5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine (CID 16745883) is (5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for (5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine?
The canonical SMILES for (5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine is CCC(C)[C@H]1CN=C(N)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine?
The InChIKey is JPJRQHSTSXMSNH-LNUXAPHWSA-N. The full InChI is InChI=1S/C17H21F6N3/c1-3-10(2)14-9-25-15(24)26(14)5-4-11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h6-8,10,14H,3-5,9H2,1-2H3,(H2,24,25)/t10?,14-/m1/s1.
What are the key properties of (5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine?
(5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine has a molecular weight of 381.36 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butan-2-yl-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 16745883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).