3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline

C18H19F3N2 — CID 150929669

IUPAC3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline
SMILESCc1cc(N)ccc1N1CCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H19F3N2/c1-12-10-16(22)6-7-17(12)23-9-8-14(11-23)13-2-4-15(5-3-13)18(19,20)21/h2-7,10,14H,8-9,11,22H2,1H3
InChIKeyLFTIVCJWMHLWOA-UHFFFAOYSA-N
MW320.36 g/mol
LogP4.59
Rot. Bonds2

About 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline

3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline (PubChem CID 150929669) has the molecular formula C18H19F3N2 and a molecular weight of 320.36 g/mol. Its IUPAC name is 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline
PubChem CID150929669
Molecular FormulaC18H19F3N2
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline
SMILESCc1cc(N)ccc1N1CCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H19F3N2/c1-12-10-16(22)6-7-17(12)23-9-8-14(11-23)13-2-4-15(5-3-13)18(19,20)21/h2-7,10,14H,8-9,11,22H2,1H3
InChIKeyLFTIVCJWMHLWOA-UHFFFAOYSA-N
XLogP4.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline?
The IUPAC name of 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline (CID 150929669) is 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline.
What is the SMILES notation for 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline?
The canonical SMILES for 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline is Cc1cc(N)ccc1N1CCC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline?
The InChIKey is LFTIVCJWMHLWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2/c1-12-10-16(22)6-7-17(12)23-9-8-14(11-23)13-2-4-15(5-3-13)18(19,20)21/h2-7,10,14H,8-9,11,22H2,1H3.
What are the key properties of 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline?
3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline has a molecular weight of 320.36 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]aniline is sourced from PubChem (CID 150929669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).