3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide

C14H17BrFNO2 — CID 99820973

IUPAC3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide
SMILESO=C(CCc1cc(F)ccc1Br)N[C@H]1CCCOC1
InChIInChI=1S/C14H17BrFNO2/c15-13-5-4-11(16)8-10(13)3-6-14(18)17-12-2-1-7-19-9-12/h4-5,8,12H,1-3,6-7,9H2,(H,17,18)/t12-/m0/s1
InChIKeyBEIMQKNUJADZKR-LBPRGKRZSA-N
MW330.20 g/mol
LogP2.82
Rot. Bonds4

About 3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide

3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide (PubChem CID 99820973) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide
PubChem CID99820973
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide
SMILESO=C(CCc1cc(F)ccc1Br)N[C@H]1CCCOC1
InChIInChI=1S/C14H17BrFNO2/c15-13-5-4-11(16)8-10(13)3-6-14(18)17-12-2-1-7-19-9-12/h4-5,8,12H,1-3,6-7,9H2,(H,17,18)/t12-/m0/s1
InChIKeyBEIMQKNUJADZKR-LBPRGKRZSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-2-acetamido-3-(2-bromophenyl)propanoate
CID 11141099
Methyl 2-acetamido-3-(2-bromophenyl)propanoate
CID 67297440
2-(3-bromo-4-fluorophenyl)-N-[(4-methylmorpholin-2-yl)methyl]acetamide
CID 49093492
3-(4-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 71979385
2-Bromo-4-fluoro-N-(2-hydroxyethyl)benzeneacetamide
CID 66999893
2-(4-bromo-2-fluorophenyl)-2-fluoro-N-(oxan-4-yl)propanamide
CID 90825791
N-(4-aminocyclohexyl)-2-(2-bromo-6-fluorophenyl)acetamide
CID 171811124
2-(6-bromo-2,3-difluorophenyl)-N-(oxan-4-yl)-2-oxoacetamide
CID 176213646
methyl (2R)-2-acetamido-3-(2-bromophenyl)propanoate
CID 73921430
2-Bromo-4-fluoro-N-(tetrahydro-2H-pyran-4-yl)benzamide
CID 43610269
2-bromo-5-fluoro-N-(oxan-4-yl)benzamide
CID 43610271
3-(4-bromo-2-fluorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 47083414

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide (CID 99820973) is 3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide is O=C(CCc1cc(F)ccc1Br)N[C@H]1CCCOC1.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide?
The InChIKey is BEIMQKNUJADZKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-13-5-4-11(16)8-10(13)3-6-14(18)17-12-2-1-7-19-9-12/h4-5,8,12H,1-3,6-7,9H2,(H,17,18)/t12-/m0/s1.
What are the key properties of 3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide?
3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide has a molecular weight of 330.20 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)-N-[(3S)-oxan-3-yl]propanamide is sourced from PubChem (CID 99820973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).