1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one

C14H13BrClF2NO2 — CID 171499553

IUPAC1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](c2cc(Cl)cc(Br)c2)COC[C@H]1C(F)F
InChIInChI=1S/C14H13BrClF2NO2/c1-2-13(20)19-11(6-21-7-12(19)14(17)18)8-3-9(15)5-10(16)4-8/h2-5,11-12,14H,1,6-7H2/t11-,12-/m0/s1
InChIKeyXVNSYORUBZMZCP-RYUDHWBXSA-N
MW380.62 g/mol
LogP3.82
Rot. Bonds3

About 1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one

1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one (PubChem CID 171499553) has the molecular formula C14H13BrClF2NO2 and a molecular weight of 380.62 g/mol. Its IUPAC name is 1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
PubChem CID171499553
Molecular FormulaC14H13BrClF2NO2
Molecular Weight380.62 g/mol
Exact Mass378.98
IUPAC Name1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](c2cc(Cl)cc(Br)c2)COC[C@H]1C(F)F
InChIInChI=1S/C14H13BrClF2NO2/c1-2-13(20)19-11(6-21-7-12(19)14(17)18)8-3-9(15)5-10(16)4-8/h2-5,11-12,14H,1,6-7H2/t11-,12-/m0/s1
InChIKeyXVNSYORUBZMZCP-RYUDHWBXSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.62
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 175632195
1-[(3R)-3-(2-chloro-6-imidazo[1,2-a]pyridin-7-yl-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 175632166
1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one
CID 171499534
1-[(3R)-3-[3-chloro-5-(4-fluorophenyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 177307092
1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499358
N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide
CID 178016320
1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499185
1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 171499258
1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499419
1-bromo-3-chloro-5-(2,2-difluorocyclopropyl)benzene
CID 172992904
(3S)-3-(3-bromo-5-chlorophenyl)morpholine
CID 130626016
1-[(3R)-3-[3-(5-amino-6-methoxypyrazin-2-yl)-5-chlorophenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499495

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one (CID 171499553) is 1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](c2cc(Cl)cc(Br)c2)COC[C@H]1C(F)F.
What is the InChIKey of 1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The InChIKey is XVNSYORUBZMZCP-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H13BrClF2NO2/c1-2-13(20)19-11(6-21-7-12(19)14(17)18)8-3-9(15)5-10(16)4-8/h2-5,11-12,14H,1,6-7H2/t11-,12-/m0/s1.
What are the key properties of 1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one has a molecular weight of 380.62 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3-(3-bromo-5-chlorophenyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 171499553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).