(3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide

C15H20ClFN2O2 — CID 99827410

IUPAC(3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide
SMILESNC(=O)C[C@H](NCc1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C15H20ClFN2O2/c16-12-2-1-11(13(17)7-12)9-19-14(8-15(18)20)10-3-5-21-6-4-10/h1-2,7,10,14,19H,3-6,8-9H2,(H2,18,20)/t14-/m0/s1
InChIKeyNJRCAOTYRFBTSY-AWEZNQCLSA-N
MW314.79 g/mol
LogP2.24
Rot. Bonds6

About (3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide

(3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide (PubChem CID 99827410) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is (3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide
PubChem CID99827410
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name(3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide
SMILESNC(=O)C[C@H](NCc1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C15H20ClFN2O2/c16-12-2-1-11(13(17)7-12)9-19-14(8-15(18)20)10-3-5-21-6-4-10/h1-2,7,10,14,19H,3-6,8-9H2,(H2,18,20)/t14-/m0/s1
InChIKeyNJRCAOTYRFBTSY-AWEZNQCLSA-N
XLogP2.24
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120795791
methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
CID 104979957
4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one
CID 114863568
2-amino-N-[(2,4-dichlorophenyl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120783069
2-(4-chloro-2-fluorophenyl)-N-cyclopropylacetamide
CID 56920036
N-[(2,4-dichlorophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103768975
2-[4-[(4-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]acetamide
CID 114841998
2-(4-chloro-2-fluorophenyl)acetohydrazide
CID 162677805
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
3-[(4-chloro-2-fluorophenyl)methylamino]-2-hydroxypropanamide
CID 106171926
4-fluoro-3-[(oxan-4-ylamino)methyl]benzamide
CID 43610147
N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 63936493

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide?
The IUPAC name of (3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide (CID 99827410) is (3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide?
The canonical SMILES for (3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide is NC(=O)C[C@H](NCc1ccc(Cl)cc1F)C1CCOCC1.
What is the InChIKey of (3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide?
The InChIKey is NJRCAOTYRFBTSY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c16-12-2-1-11(13(17)7-12)9-19-14(8-15(18)20)10-3-5-21-6-4-10/h1-2,7,10,14,19H,3-6,8-9H2,(H2,18,20)/t14-/m0/s1.
What are the key properties of (3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide?
(3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide has a molecular weight of 314.79 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 99827410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).