(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane

C17H20FNS — CID 92878201

IUPAC(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane
SMILESFc1ccccc1CN1CCCCC[C@H]1c1cccs1
InChIInChI=1S/C17H20FNS/c18-15-8-4-3-7-14(15)13-19-11-5-1-2-9-16(19)17-10-6-12-20-17/h3-4,6-8,10,12,16H,1-2,5,9,11,13H2/t16-/m0/s1
InChIKeyKDFURRHKRDQQAL-INIZCTEOSA-N
MW289.42 g/mol
LogP5.00
Rot. Bonds3

About (2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane

(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane (PubChem CID 92878201) has the molecular formula C17H20FNS and a molecular weight of 289.42 g/mol. Its IUPAC name is (2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane.

Molecular Properties

Compound Name(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane
PubChem CID92878201
Molecular FormulaC17H20FNS
Molecular Weight289.42 g/mol
Exact Mass289.13
IUPAC Name(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane
SMILESFc1ccccc1CN1CCCCC[C@H]1c1cccs1
InChIInChI=1S/C17H20FNS/c18-15-8-4-3-7-14(15)13-19-11-5-1-2-9-16(19)17-10-6-12-20-17/h3-4,6-8,10,12,16H,1-2,5,9,11,13H2/t16-/m0/s1
InChIKeyKDFURRHKRDQQAL-INIZCTEOSA-N
XLogP5.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878210
(2R)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)azepane
CID 92878241
1-[(2-fluorophenyl)methyl]-2-pyridin-4-ylazepane
CID 112826234
1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane
CID 46366576
(2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878093
2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol
CID 92878171
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane
CID 46366465
5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 51584502
1-butyl-2-thiophen-2-ylpiperidine
CID 102544362
2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366495
(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878166

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane?
The IUPAC name of (2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane (CID 92878201) is (2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane.
What is the SMILES notation for (2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane?
The canonical SMILES for (2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane is Fc1ccccc1CN1CCCCC[C@H]1c1cccs1.
What is the InChIKey of (2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane?
The InChIKey is KDFURRHKRDQQAL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20FNS/c18-15-8-4-3-7-14(15)13-19-11-5-1-2-9-16(19)17-10-6-12-20-17/h3-4,6-8,10,12,16H,1-2,5,9,11,13H2/t16-/m0/s1.
What are the key properties of (2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane?
(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane has a molecular weight of 289.42 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane is sourced from PubChem (CID 92878201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).