(2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane

C17H19F2NS — CID 92878210

IUPAC(2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane
SMILESFc1ccc(CN2CCCCC[C@@H]2c2cccs2)c(F)c1
InChIInChI=1S/C17H19F2NS/c18-14-8-7-13(15(19)11-14)12-20-9-3-1-2-5-16(20)17-6-4-10-21-17/h4,6-8,10-11,16H,1-3,5,9,12H2/t16-/m1/s1
InChIKeyZZAWGARLQYGEDW-MRXNPFEDSA-N
MW307.41 g/mol
LogP5.14
Rot. Bonds3

About (2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane

(2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane (PubChem CID 92878210) has the molecular formula C17H19F2NS and a molecular weight of 307.41 g/mol. Its IUPAC name is (2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane.

Molecular Properties

Compound Name(2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane
PubChem CID92878210
Molecular FormulaC17H19F2NS
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane
SMILESFc1ccc(CN2CCCCC[C@@H]2c2cccs2)c(F)c1
InChIInChI=1S/C17H19F2NS/c18-14-8-7-13(15(19)11-14)12-20-9-3-1-2-5-16(20)17-6-4-10-21-17/h4,6-8,10-11,16H,1-3,5,9,12H2/t16-/m1/s1
InChIKeyZZAWGARLQYGEDW-MRXNPFEDSA-N
XLogP5.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878201
(2R)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)azepane
CID 92878241
1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane
CID 46366576
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
(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
2,6-dimethoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366495
1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane
CID 46366465
1-butyl-2-thiophen-2-ylpiperidine
CID 102544362
2-methoxy-4-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
CID 46366605
2-(4-fluorophenyl)-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3-oxazole
CID 31811934
(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878166

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane?
The IUPAC name of (2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane (CID 92878210) is (2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane.
What is the SMILES notation for (2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane?
The canonical SMILES for (2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane is Fc1ccc(CN2CCCCC[C@@H]2c2cccs2)c(F)c1.
What is the InChIKey of (2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane?
The InChIKey is ZZAWGARLQYGEDW-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19F2NS/c18-14-8-7-13(15(19)11-14)12-20-9-3-1-2-5-16(20)17-6-4-10-21-17/h4,6-8,10-11,16H,1-3,5,9,12H2/t16-/m1/s1.
What are the key properties of (2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane?
(2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane has a molecular weight of 307.41 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane is sourced from PubChem (CID 92878210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).