3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine

C9H15F3N2 — CID 114489697

IUPAC3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine
SMILESNCCCN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2/c10-9(11,12)8-2-6-14(7-3-8)5-1-4-13/h2H,1,3-7,13H2
InChIKeyQBMRDMJBUCYANQ-UHFFFAOYSA-N
MW208.23 g/mol
LogP1.53
Rot. Bonds3

About 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine

3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine (PubChem CID 114489697) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine
PubChem CID114489697
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine
SMILESNCCCN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2/c10-9(11,12)8-2-6-14(7-3-8)5-1-4-13/h2H,1,3-7,13H2
InChIKeyQBMRDMJBUCYANQ-UHFFFAOYSA-N
XLogP1.53
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine (CID 114489697) is 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine is NCCCN1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine?
The InChIKey is QBMRDMJBUCYANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2/c10-9(11,12)8-2-6-14(7-3-8)5-1-4-13/h2H,1,3-7,13H2.
What are the key properties of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine?
3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine has a molecular weight of 208.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine is sourced from PubChem (CID 114489697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).