1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine

C15H23FN2 — CID 70814158

IUPAC1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine
SMILESCNC[C@H]1C[C@@H]1C1=CCC(N2CCC(F)C2)C=C1
InChIInChI=1S/C15H23FN2/c1-17-9-12-8-15(12)11-2-4-14(5-3-11)18-7-6-13(16)10-18/h2-4,12-15,17H,5-10H2,1H3/t12-,13?,14?,15-/m1/s1
InChIKeyYHVNYAZQMFEZIO-XSCHDIRWSA-N
MW250.36 g/mol
LogP2.14
Rot. Bonds4

About 1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine

1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine (PubChem CID 70814158) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine
PubChem CID70814158
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine
SMILESCNC[C@H]1C[C@@H]1C1=CCC(N2CCC(F)C2)C=C1
InChIInChI=1S/C15H23FN2/c1-17-9-12-8-15(12)11-2-4-14(5-3-11)18-7-6-13(16)10-18/h2-4,12-15,17H,5-10H2,1H3/t12-,13?,14?,15-/m1/s1
InChIKeyYHVNYAZQMFEZIO-XSCHDIRWSA-N
XLogP2.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine?
The IUPAC name of 1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine (CID 70814158) is 1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine.
What is the SMILES notation for 1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine?
The canonical SMILES for 1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine is CNC[C@H]1C[C@@H]1C1=CCC(N2CCC(F)C2)C=C1.
What is the InChIKey of 1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine?
The InChIKey is YHVNYAZQMFEZIO-XSCHDIRWSA-N. The full InChI is InChI=1S/C15H23FN2/c1-17-9-12-8-15(12)11-2-4-14(5-3-11)18-7-6-13(16)10-18/h2-4,12-15,17H,5-10H2,1H3/t12-,13?,14?,15-/m1/s1.
What are the key properties of 1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine?
1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine has a molecular weight of 250.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine is sourced from PubChem (CID 70814158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).