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

C18H19F3N2 — CID 156774748

IUPAC4-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]aniline
SMILESNc1ccc(N2CCC(Cc3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C18H19F3N2/c19-18(20,21)15-3-1-13(2-4-15)11-14-9-10-23(12-14)17-7-5-16(22)6-8-17/h1-8,14H,9-12,22H2
InChIKeyCRUKOPFWVHHKOX-UHFFFAOYSA-N
MW320.36 g/mol
LogP4.36
Rot. Bonds3

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

4-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]aniline (PubChem CID 156774748) has the molecular formula C18H19F3N2 and a molecular weight of 320.36 g/mol. Its IUPAC name is 4-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name4-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]aniline
PubChem CID156774748
Molecular FormulaC18H19F3N2
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name4-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]aniline
SMILESNc1ccc(N2CCC(Cc3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C18H19F3N2/c19-18(20,21)15-3-1-13(2-4-15)11-14-9-10-23(12-14)17-7-5-16(22)6-8-17/h1-8,14H,9-12,22H2
InChIKeyCRUKOPFWVHHKOX-UHFFFAOYSA-N
XLogP4.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 54.36
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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 18725667
3-(2-bromoethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 114800769
4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]phenol
CID 70873700
4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
CID 129320764
4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 83261999
6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-3H-1,3-benzoxazol-2-one
CID 70018288
ethane;1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]propan-2-one
CID 142379007
1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene
CID 67129674
1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethanol
CID 112627963
1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethanamine
CID 103976672
4-(1H-imidazol-5-ylmethyl)-1-[4-(trifluoromethyl)phenyl]piperidine
CID 46912441
2-[4-(trifluoromethyl)phenyl]-N-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
CID 146302539

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]aniline?
The IUPAC name of 4-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]aniline (CID 156774748) is 4-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]aniline.
What is the SMILES notation for 4-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]aniline?
The canonical SMILES for 4-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]aniline is Nc1ccc(N2CCC(Cc3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 4-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]aniline?
The InChIKey is CRUKOPFWVHHKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2/c19-18(20,21)15-3-1-13(2-4-15)11-14-9-10-23(12-14)17-7-5-16(22)6-8-17/h1-8,14H,9-12,22H2.
What are the key properties of 4-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]aniline?
4-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]aniline has a molecular weight of 320.36 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]aniline is sourced from PubChem (CID 156774748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).