[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium

C17H25ClFN2O+ — CID 9444240

IUPAC[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium
SMILESC[C@H]([NH2+]C1CCCCCCC1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H24ClFN2O/c1-12(20-14-7-5-3-2-4-6-8-14)17(22)21-16-10-9-13(18)11-15(16)19/h9-12,14,20H,2-8H2,1H3,(H,21,22)/p+1/t12-/m0/s1
InChIKeyGYPDSBYYYOAWKG-LBPRGKRZSA-O
MW327.85 g/mol
LogP3.48
Rot. Bonds4

About [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium

[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium (PubChem CID 9444240) has the molecular formula C17H25ClFN2O+ and a molecular weight of 327.85 g/mol. Its IUPAC name is [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium.

Molecular Properties

Compound Name[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium
PubChem CID9444240
Molecular FormulaC17H25ClFN2O+
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Name[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium
SMILESC[C@H]([NH2+]C1CCCCCCC1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H24ClFN2O/c1-12(20-14-7-5-3-2-4-6-8-14)17(22)21-16-10-9-13(18)11-15(16)19/h9-12,14,20H,2-8H2,1H3,(H,21,22)/p+1/t12-/m0/s1
InChIKeyGYPDSBYYYOAWKG-LBPRGKRZSA-O
XLogP3.48
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium
CID 9444244
[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium
CID 9444268
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-cyclohexylazanium
CID 7928366
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium
CID 9444236
(2S)-2-(azepan-1-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 9249888
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729520
(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9443984
[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-cyclooctylazanium
CID 2440711
cyclopentyl N-(4-chloro-2-fluorophenyl)carbamate
CID 112738809
(2S)-N-(4-chloro-2-fluorophenyl)-2-phenylpropanamide
CID 896234
(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430814
(2S)-N-(4-chloro-2-fluorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propanamide
CID 9430817

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium?
The IUPAC name of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium (CID 9444240) is [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium.
What is the SMILES notation for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium?
The canonical SMILES for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium is C[C@H]([NH2+]C1CCCCCCC1)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium?
The InChIKey is GYPDSBYYYOAWKG-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H24ClFN2O/c1-12(20-14-7-5-3-2-4-6-8-14)17(22)21-16-10-9-13(18)11-15(16)19/h9-12,14,20H,2-8H2,1H3,(H,21,22)/p+1/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium?
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium has a molecular weight of 327.85 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium is sourced from PubChem (CID 9444240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).