(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine

C21H20F7NO — CID 22885690

IUPAC(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine
SMILESC[C@@H](O[C@H]1CC[C@@H](N)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20F7NO/c1-11(13-8-14(20(23,24)25)10-15(9-13)21(26,27)28)30-18-7-6-17(29)19(18)12-2-4-16(22)5-3-12/h2-5,8-11,17-19H,6-7,29H2,1H3/t11-,17-,18+,19+/m1/s1
InChIKeyXRGRBIWYLQEBSZ-QJJJLASOSA-N
MW435.38 g/mol
LogP6.21
Rot. Bonds4

About (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine

(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine (PubChem CID 22885690) has the molecular formula C21H20F7NO and a molecular weight of 435.38 g/mol. Its IUPAC name is (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine.

Molecular Properties

Compound Name(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine
PubChem CID22885690
Molecular FormulaC21H20F7NO
Molecular Weight435.38 g/mol
Exact Mass435.14
IUPAC Name(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine
SMILESC[C@@H](O[C@H]1CC[C@@H](N)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20F7NO/c1-11(13-8-14(20(23,24)25)10-15(9-13)21(26,27)28)30-18-7-6-17(29)19(18)12-2-4-16(22)5-3-12/h2-5,8-11,17-19H,6-7,29H2,1H3/t11-,17-,18+,19+/m1/s1
InChIKeyXRGRBIWYLQEBSZ-QJJJLASOSA-N
XLogP6.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine?
The IUPAC name of (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine (CID 22885690) is (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine.
What is the SMILES notation for (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine?
The canonical SMILES for (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine is C[C@@H](O[C@H]1CC[C@@H](N)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine?
The InChIKey is XRGRBIWYLQEBSZ-QJJJLASOSA-N. The full InChI is InChI=1S/C21H20F7NO/c1-11(13-8-14(20(23,24)25)10-15(9-13)21(26,27)28)30-18-7-6-17(29)19(18)12-2-4-16(22)5-3-12/h2-5,8-11,17-19H,6-7,29H2,1H3/t11-,17-,18+,19+/m1/s1.
What are the key properties of (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine?
(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine has a molecular weight of 435.38 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentan-1-amine is sourced from PubChem (CID 22885690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).