2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone

C12H13F2NO — CID 116557749

IUPAC2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone
SMILESO=C(CNCC1CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2NO/c13-10-3-9(4-11(14)5-10)12(16)7-15-6-8-1-2-8/h3-5,8,15H,1-2,6-7H2
InChIKeyCEGGWDVQIUAZQE-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.15
Rot. Bonds5

About 2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone

2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone (PubChem CID 116557749) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone
PubChem CID116557749
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone
SMILESO=C(CNCC1CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2NO/c13-10-3-9(4-11(14)5-10)12(16)7-15-6-8-1-2-8/h3-5,8,15H,1-2,6-7H2
InChIKeyCEGGWDVQIUAZQE-UHFFFAOYSA-N
XLogP2.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclopropylmethylamino)-1-(3-fluorophenyl)ethanone
CID 116557703
2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone
CID 116557746
1-(3-chloro-4-methylphenyl)-2-(cyclopropylmethylamino)ethanone
CID 107561237
2-(cyclopropylmethylamino)-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 107514850
2-(cyclopropylmethylamino)-N-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 119772007
methyl 3-(3,5-difluorophenyl)-3-oxopropanoate
CID 69051625
2-(cyclopropylmethylamino)-N-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-methylacetamide;hydrochloride
CID 119772006
2-(cyclopropylmethylamino)-N-(3-fluorophenyl)acetamide
CID 28566886
3-(3,5-difluorophenyl)-3-oxopropanal
CID 55268214
[4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone
CID 116592503
3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)propan-1-one
CID 116608885
3-bromo-N-[(4-chlorocyclohexyl)methyl]-5-fluorobenzamide
CID 106133673

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone?
The IUPAC name of 2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone (CID 116557749) is 2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone.
What is the SMILES notation for 2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone?
The canonical SMILES for 2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone is O=C(CNCC1CC1)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone?
The InChIKey is CEGGWDVQIUAZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c13-10-3-9(4-11(14)5-10)12(16)7-15-6-8-1-2-8/h3-5,8,15H,1-2,6-7H2.
What are the key properties of 2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone?
2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone has a molecular weight of 225.24 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)ethanone is sourced from PubChem (CID 116557749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).