(3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine

C14H25F2NO — CID 163495004

IUPAC(3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine
SMILESCC(C)N1CC[C@H](O[C@H]2CCCC(F)(F)[C@@H]2C)C1
InChIInChI=1S/C14H25F2NO/c1-10(2)17-8-6-12(9-17)18-13-5-4-7-14(15,16)11(13)3/h10-13H,4-9H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyQIHYAXIPMYSUNO-AGIUHOORSA-N
MW261.36 g/mol
LogP3.31
Rot. Bonds3

About (3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine

(3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine (PubChem CID 163495004) has the molecular formula C14H25F2NO and a molecular weight of 261.36 g/mol. Its IUPAC name is (3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine
PubChem CID163495004
Molecular FormulaC14H25F2NO
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name(3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine
SMILESCC(C)N1CC[C@H](O[C@H]2CCCC(F)(F)[C@@H]2C)C1
InChIInChI=1S/C14H25F2NO/c1-10(2)17-8-6-12(9-17)18-13-5-4-7-14(15,16)11(13)3/h10-13H,4-9H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyQIHYAXIPMYSUNO-AGIUHOORSA-N
XLogP3.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine?
The IUPAC name of (3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine (CID 163495004) is (3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine.
What is the SMILES notation for (3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine?
The canonical SMILES for (3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine is CC(C)N1CC[C@H](O[C@H]2CCCC(F)(F)[C@@H]2C)C1.
What is the InChIKey of (3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine?
The InChIKey is QIHYAXIPMYSUNO-AGIUHOORSA-N. The full InChI is InChI=1S/C14H25F2NO/c1-10(2)17-8-6-12(9-17)18-13-5-4-7-14(15,16)11(13)3/h10-13H,4-9H2,1-3H3/t11-,12+,13+/m1/s1.
What are the key properties of (3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine?
(3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine has a molecular weight of 261.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S,2R)-3,3-difluoro-2-methylcyclohexyl]oxy-1-propan-2-ylpyrrolidine is sourced from PubChem (CID 163495004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).