2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid

C20H27F2NO3 — CID 172589085

IUPAC2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid
SMILESCCC(=O)c1cc(C(NCC2CCC2)C(=O)O)cc(C(C)(F)F)c1CC
InChIInChI=1S/C20H27F2NO3/c1-4-14-15(17(24)5-2)9-13(10-16(14)20(3,21)22)18(19(25)26)23-11-12-7-6-8-12/h9-10,12,18,23H,4-8,11H2,1-3H3,(H,25,26)
InChIKeyXQOHSOZJWJTKHL-UHFFFAOYSA-N
MW367.44 g/mol
LogP4.47
Rot. Bonds9

About 2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid

2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid (PubChem CID 172589085) has the molecular formula C20H27F2NO3 and a molecular weight of 367.44 g/mol. Its IUPAC name is 2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid.

Molecular Properties

Compound Name2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid
PubChem CID172589085
Molecular FormulaC20H27F2NO3
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid
SMILESCCC(=O)c1cc(C(NCC2CCC2)C(=O)O)cc(C(C)(F)F)c1CC
InChIInChI=1S/C20H27F2NO3/c1-4-14-15(17(24)5-2)9-13(10-16(14)20(3,21)22)18(19(25)26)23-11-12-7-6-8-12/h9-10,12,18,23H,4-8,11H2,1-3H3,(H,25,26)
InChIKeyXQOHSOZJWJTKHL-UHFFFAOYSA-N
XLogP4.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[1-(cyclobutylmethylamino)ethyl]-3-[difluoro(phosphanyl)methyl]-2-ethylphenyl]propan-1-one
CID 172589090
butan-1-ol;2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid;(E)-1-(2-cyclopropyl-6-methyl-4-pyridinyl)-N-methylpent-2-en-2-amine;oxetane
CID 172589083
1-[5-[(cyclobutylmethylamino)methyl]-3-(1,1-difluoroethyl)-2-ethylphenyl]butan-1-one
CID 172588988
2-(cyclopropylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid
CID 19363178
1-[5-[1-(cyclobutylmethylamino)ethyl]-2-ethyl-3-(trifluoromethyl)phenyl]propan-1-one;ethane;(Z)-N-[(Z)-ethylideneamino]-2-methylbutan-1-imine;1-(3-methoxycyclobutyl)-3-methylbenzene
CID 172588967
2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid
CID 54894831
2-(cyclohexylmethylamino)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-N-ethylacetamide
CID 19363180
2-(cyclopropylmethylamino)-2-(4-fluorophenyl)acetic acid
CID 61002227
2-(cyclopropylmethylamino)-2-(6-methoxynaphthalen-2-yl)acetic acid
CID 61001340
2-(cyclopropylmethylamino)-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 54895164
2-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)acetic acid
CID 54894927
(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid
CID 122038525

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid?
The IUPAC name of 2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid (CID 172589085) is 2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid.
What is the SMILES notation for 2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid?
The canonical SMILES for 2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid is CCC(=O)c1cc(C(NCC2CCC2)C(=O)O)cc(C(C)(F)F)c1CC.
What is the InChIKey of 2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid?
The InChIKey is XQOHSOZJWJTKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2NO3/c1-4-14-15(17(24)5-2)9-13(10-16(14)20(3,21)22)18(19(25)26)23-11-12-7-6-8-12/h9-10,12,18,23H,4-8,11H2,1-3H3,(H,25,26).
What are the key properties of 2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid?
2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid has a molecular weight of 367.44 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethylamino)-2-[3-(1,1-difluoroethyl)-4-ethyl-5-propanoylphenyl]acetic acid is sourced from PubChem (CID 172589085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).