3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate

C24H30F2N2O2 — CID 58409218

IUPAC3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
SMILESCC(C)CCOC(=O)Cc1cc2c(cc1N)C(Nc1ccc(C(F)F)cc1)CCC2
InChIInChI=1S/C24H30F2N2O2/c1-15(2)10-11-30-23(29)13-18-12-17-4-3-5-22(20(17)14-21(18)27)28-19-8-6-16(7-9-19)24(25)26/h6-9,12,14-15,22,24,28H,3-5,10-11,13,27H2,1-2H3
InChIKeyRPUUNLYXHIBQLX-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.83
Rot. Bonds8

About 3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate

3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate (PubChem CID 58409218) has the molecular formula C24H30F2N2O2 and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
PubChem CID58409218
Molecular FormulaC24H30F2N2O2
Molecular Weight416.51 g/mol
Exact Mass416.23
IUPAC Name3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
SMILESCC(C)CCOC(=O)Cc1cc2c(cc1N)C(Nc1ccc(C(F)F)cc1)CCC2
InChIInChI=1S/C24H30F2N2O2/c1-15(2)10-11-30-23(29)13-18-12-17-4-3-5-22(20(17)14-21(18)27)28-19-8-6-16(7-9-19)24(25)26/h6-9,12,14-15,22,24,28H,3-5,10-11,13,27H2,1-2H3
InChIKeyRPUUNLYXHIBQLX-UHFFFAOYSA-N
XLogP5.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate (CID 58409218) is 3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate is CC(C)CCOC(=O)Cc1cc2c(cc1N)C(Nc1ccc(C(F)F)cc1)CCC2.
What is the InChIKey of 3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is RPUUNLYXHIBQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O2/c1-15(2)10-11-30-23(29)13-18-12-17-4-3-5-22(20(17)14-21(18)27)28-19-8-6-16(7-9-19)24(25)26/h6-9,12,14-15,22,24,28H,3-5,10-11,13,27H2,1-2H3.
What are the key properties of 3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 416.51 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 58409218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).