2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine

C17H23FN2 — CID 91017912

IUPAC2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine
SMILESFc1cc(C2CCCCC=N2)ccc1CN1CCCC1
InChIInChI=1S/C17H23FN2/c18-16-12-14(17-6-2-1-3-9-19-17)7-8-15(16)13-20-10-4-5-11-20/h7-9,12,17H,1-6,10-11,13H2
InChIKeyKPNQNPCFBIWUSR-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.11
Rot. Bonds3

About 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine

2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 91017912) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine
PubChem CID91017912
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine
SMILESFc1cc(C2CCCCC=N2)ccc1CN1CCCC1
InChIInChI=1S/C17H23FN2/c18-16-12-14(17-6-2-1-3-9-19-17)7-8-15(16)13-20-10-4-5-11-20/h7-9,12,17H,1-6,10-11,13H2
InChIKeyKPNQNPCFBIWUSR-UHFFFAOYSA-N
XLogP4.11
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-fluoro-4-pyrrolidin-2-ylphenyl)methyl]piperidine
CID 117411013
3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol
CID 91656590
2-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]morpholine
CID 117446560
[5-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117490871
4-chloro-1-[(2,4-difluorophenyl)methyl]piperidine
CID 63389167
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
4-[(2-fluoro-4-piperidin-3-ylphenyl)methyl]morpholine
CID 117446553
4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine
CID 23090944
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid
CID 141170402
1-[[2-fluoro-4-(pyrrolidin-2-ylmethyl)phenyl]methyl]piperidine
CID 117443093
3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobut-2-ene-1-carboxylic acid
CID 142779564

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine (CID 91017912) is 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine is Fc1cc(C2CCCCC=N2)ccc1CN1CCCC1.
What is the InChIKey of 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is KPNQNPCFBIWUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2/c18-16-12-14(17-6-2-1-3-9-19-17)7-8-15(16)13-20-10-4-5-11-20/h7-9,12,17H,1-6,10-11,13H2.
What are the key properties of 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine?
2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 274.38 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 91017912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).