4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline

C12H15F3N2 — CID 97044380

IUPAC4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline
SMILESNc1ccc(N2CCC[C@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C12H15F3N2/c13-12(14,15)9-2-1-7-17(8-9)11-5-3-10(16)4-6-11/h3-6,9H,1-2,7-8,16H2/t9-/m0/s1
InChIKeyQPJOJKMHNWAGPS-VIFPVBQESA-N
MW244.26 g/mol
LogP3.05
Rot. Bonds1

About 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline

4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline (PubChem CID 97044380) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline
PubChem CID97044380
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline
SMILESNc1ccc(N2CCC[C@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C12H15F3N2/c13-12(14,15)9-2-1-7-17(8-9)11-5-3-10(16)4-6-11/h3-6,9H,1-2,7-8,16H2/t9-/m0/s1
InChIKeyQPJOJKMHNWAGPS-VIFPVBQESA-N
XLogP3.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.05
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-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline?
The IUPAC name of 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline (CID 97044380) is 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline?
The canonical SMILES for 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline is Nc1ccc(N2CCC[C@H](C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline?
The InChIKey is QPJOJKMHNWAGPS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15F3N2/c13-12(14,15)9-2-1-7-17(8-9)11-5-3-10(16)4-6-11/h3-6,9H,1-2,7-8,16H2/t9-/m0/s1.
What are the key properties of 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline?
4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline has a molecular weight of 244.26 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 97044380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).