[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone

C18H24ClF3N2O — CID 44547483

IUPAC[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone
SMILESCC(C)(C)CCC1(C(=O)c2cc(Cl)c(N)c(C(F)(F)F)c2)CCNC1
InChIInChI=1S/C18H24ClF3N2O/c1-16(2,3)4-5-17(6-7-24-10-17)15(25)11-8-12(18(20,21)22)14(23)13(19)9-11/h8-9,24H,4-7,10,23H2,1-3H3
InChIKeySTFXKQJAFHFCCT-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.93
Rot. Bonds4

About [4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone

[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone (PubChem CID 44547483) has the molecular formula C18H24ClF3N2O and a molecular weight of 376.85 g/mol. Its IUPAC name is [4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone
PubChem CID44547483
Molecular FormulaC18H24ClF3N2O
Molecular Weight376.85 g/mol
Exact Mass376.15
IUPAC Name[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone
SMILESCC(C)(C)CCC1(C(=O)c2cc(Cl)c(N)c(C(F)(F)F)c2)CCNC1
InChIInChI=1S/C18H24ClF3N2O/c1-16(2,3)4-5-17(6-7-24-10-17)15(25)11-8-12(18(20,21)22)14(23)13(19)9-11/h8-9,24H,4-7,10,23H2,1-3H3
InChIKeySTFXKQJAFHFCCT-UHFFFAOYSA-N
XLogP4.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone (CID 44547483) is [4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone is CC(C)(C)CCC1(C(=O)c2cc(Cl)c(N)c(C(F)(F)F)c2)CCNC1.
What is the InChIKey of [4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
The InChIKey is STFXKQJAFHFCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF3N2O/c1-16(2,3)4-5-17(6-7-24-10-17)15(25)11-8-12(18(20,21)22)14(23)13(19)9-11/h8-9,24H,4-7,10,23H2,1-3H3.
What are the key properties of [4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone has a molecular weight of 376.85 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 44547483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).