1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone

C16H22ClFN2O2 — CID 97349144

IUPAC1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone
SMILESO=C(CN[C@H](CO)c1ccc(Cl)c(F)c1)N1CCCCCC1
InChIInChI=1S/C16H22ClFN2O2/c17-13-6-5-12(9-14(13)18)15(11-21)19-10-16(22)20-7-3-1-2-4-8-20/h5-6,9,15,19,21H,1-4,7-8,10-11H2/t15-/m1/s1
InChIKeyXUTIUAZSULVLKF-OAHLLOKOSA-N
MW328.81 g/mol
LogP2.50
Rot. Bonds5

About 1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone

1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone (PubChem CID 97349144) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.81 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone
PubChem CID97349144
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.81 g/mol
Exact Mass328.14
IUPAC Name1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone
SMILESO=C(CN[C@H](CO)c1ccc(Cl)c(F)c1)N1CCCCCC1
InChIInChI=1S/C16H22ClFN2O2/c17-13-6-5-12(9-14(13)18)15(11-21)19-10-16(22)20-7-3-1-2-4-8-20/h5-6,9,15,19,21H,1-4,7-8,10-11H2/t15-/m1/s1
InChIKeyXUTIUAZSULVLKF-OAHLLOKOSA-N
XLogP2.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1-morpholin-4-ylethanone
CID 97349149
1-(azepan-1-yl)-2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]ethanone
CID 75471820
[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 138733242
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-1-piperidin-1-ylethanone
CID 115709508
2-(3-chloro-4-fluoroanilino)-1-piperidin-1-ylethanone
CID 39369835
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-piperidin-1-ylethanone
CID 81347710
2-(2,5-dichloroanilino)-1-piperidin-1-ylethanone
CID 28568208
N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-fluoropyridine-4-carboxamide
CID 86800518
4-acetyl-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 99699618
2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 60631356
2-(1-phenylpropylamino)-1-piperidin-1-ylethanone
CID 54845364
2,5-dichloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 70640697

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone (CID 97349144) is 1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone is O=C(CN[C@H](CO)c1ccc(Cl)c(F)c1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone?
The InChIKey is XUTIUAZSULVLKF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c17-13-6-5-12(9-14(13)18)15(11-21)19-10-16(22)20-7-3-1-2-4-8-20/h5-6,9,15,19,21H,1-4,7-8,10-11H2/t15-/m1/s1.
What are the key properties of 1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone?
1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone has a molecular weight of 328.81 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]ethanone is sourced from PubChem (CID 97349144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).