(1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol

C18H22FNO2 — CID 99621655

IUPAC(1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol
SMILESC[C@@H](C[C@@H](O)c1ccco1)NC1CC(c2ccccc2F)C1
InChIInChI=1S/C18H22FNO2/c1-12(9-17(21)18-7-4-8-22-18)20-14-10-13(11-14)15-5-2-3-6-16(15)19/h2-8,12-14,17,20-21H,9-11H2,1H3/t12-,13?,14?,17+/m0/s1
InChIKeyCWTVOXZOTDZFIR-VBRUCIBASA-N
MW303.38 g/mol
LogP3.77
Rot. Bonds6

About (1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol

(1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol (PubChem CID 99621655) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is (1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol.

Molecular Properties

Compound Name(1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol
PubChem CID99621655
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name(1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol
SMILESC[C@@H](C[C@@H](O)c1ccco1)NC1CC(c2ccccc2F)C1
InChIInChI=1S/C18H22FNO2/c1-12(9-17(21)18-7-4-8-22-18)20-14-10-13(11-14)15-5-2-3-6-16(15)19/h2-8,12-14,17,20-21H,9-11H2,1H3/t12-,13?,14?,17+/m0/s1
InChIKeyCWTVOXZOTDZFIR-VBRUCIBASA-N
XLogP3.77
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol?
The IUPAC name of (1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol (CID 99621655) is (1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol.
What is the SMILES notation for (1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol?
The canonical SMILES for (1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol is C[C@@H](C[C@@H](O)c1ccco1)NC1CC(c2ccccc2F)C1.
What is the InChIKey of (1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol?
The InChIKey is CWTVOXZOTDZFIR-VBRUCIBASA-N. The full InChI is InChI=1S/C18H22FNO2/c1-12(9-17(21)18-7-4-8-22-18)20-14-10-13(11-14)15-5-2-3-6-16(15)19/h2-8,12-14,17,20-21H,9-11H2,1H3/t12-,13?,14?,17+/m0/s1.
What are the key properties of (1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol?
(1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol has a molecular weight of 303.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-[[3-(2-fluorophenyl)cyclobutyl]amino]-1-(furan-2-yl)butan-1-ol is sourced from PubChem (CID 99621655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).