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

C11H13F3N2 — CID 129320764

IUPAC4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
SMILESNc1ccc(N2CC[C@@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C11H13F3N2/c12-11(13,14)8-5-6-16(7-8)10-3-1-9(15)2-4-10/h1-4,8H,5-7,15H2/t8-/m1/s1
InChIKeyMDPACXBKVLKQNF-MRVPVSSYSA-N
MW230.23 g/mol
LogP2.66
Rot. Bonds1

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

4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline (PubChem CID 129320764) has the molecular formula C11H13F3N2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
PubChem CID129320764
Molecular FormulaC11H13F3N2
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
SMILESNc1ccc(N2CC[C@@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C11H13F3N2/c12-11(13,14)8-5-6-16(7-8)10-3-1-9(15)2-4-10/h1-4,8H,5-7,15H2/t8-/m1/s1
InChIKeyMDPACXBKVLKQNF-MRVPVSSYSA-N
XLogP2.66
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
The IUPAC name of 4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline (CID 129320764) is 4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline.
What is the SMILES notation for 4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
The canonical SMILES for 4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline is Nc1ccc(N2CC[C@@H](C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
The InChIKey is MDPACXBKVLKQNF-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13F3N2/c12-11(13,14)8-5-6-16(7-8)10-3-1-9(15)2-4-10/h1-4,8H,5-7,15H2/t8-/m1/s1.
What are the key properties of 4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline has a molecular weight of 230.23 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline is sourced from PubChem (CID 129320764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).