2-[(3-fluorophenyl)methyl]azepane

C13H18FN — CID 62544707

IUPAC2-[(3-fluorophenyl)methyl]azepane
SMILESFc1cccc(CC2CCCCCN2)c1
InChIInChI=1S/C13H18FN/c14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-15-13/h4-6,9,13,15H,1-3,7-8,10H2
InChIKeyAZGBFAFBLCEXRD-UHFFFAOYSA-N
MW207.29 g/mol
LogP2.90
Rot. Bonds2

About 2-[(3-fluorophenyl)methyl]azepane

2-[(3-fluorophenyl)methyl]azepane (PubChem CID 62544707) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]azepane.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]azepane
PubChem CID62544707
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name2-[(3-fluorophenyl)methyl]azepane
SMILESFc1cccc(CC2CCCCCN2)c1
InChIInChI=1S/C13H18FN/c14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-15-13/h4-6,9,13,15H,1-3,7-8,10H2
InChIKeyAZGBFAFBLCEXRD-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3,5-difluorophenyl)methyl]piperidine
CID 62791911
2-[(3-chlorophenyl)methyl]azepane
CID 5094056
N,N-bis[(3-fluorophenyl)methyl]-1-[(2R)-piperidin-2-yl]methanamine
CID 95731958
2-[(3-methylsulfanylphenyl)methyl]piperidine
CID 117317206
N-[(3-fluorophenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106621509
2-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrrolidine
CID 117359786
2-(3-fluorophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 62540928
(2S)-2-[(3-chlorophenyl)methyl]pyrrolidine
CID 7022802
2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperidine
CID 117360963
1-[3-(piperidin-2-ylmethyl)phenyl]ethanol
CID 117118064
1-(azepan-2-yl)-2-(3-fluorophenyl)ethanone
CID 116582471
N-[3-(azepan-2-ylmethyl)phenyl]acetamide
CID 70141371

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]azepane?
The IUPAC name of 2-[(3-fluorophenyl)methyl]azepane (CID 62544707) is 2-[(3-fluorophenyl)methyl]azepane.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]azepane?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]azepane is Fc1cccc(CC2CCCCCN2)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]azepane?
The InChIKey is AZGBFAFBLCEXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN/c14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-15-13/h4-6,9,13,15H,1-3,7-8,10H2.
What are the key properties of 2-[(3-fluorophenyl)methyl]azepane?
2-[(3-fluorophenyl)methyl]azepane has a molecular weight of 207.29 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]azepane is sourced from PubChem (CID 62544707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).