N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine

C15H20F4N2 — CID 62513094

IUPACN-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(c2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H20F4N2/c1-2-6-20-9-11-5-7-21(10-11)12-3-4-14(16)13(8-12)15(17,18)19/h3-4,8,11,20H,2,5-7,9-10H2,1H3
InChIKeyLNIKSRRSKXXDPQ-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.67
Rot. Bonds5

About N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine

N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine (PubChem CID 62513094) has the molecular formula C15H20F4N2 and a molecular weight of 304.33 g/mol. Its IUPAC name is N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine
PubChem CID62513094
Molecular FormulaC15H20F4N2
Molecular Weight304.33 g/mol
Exact Mass304.16
IUPAC NameN-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(c2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H20F4N2/c1-2-6-20-9-11-5-7-21(10-11)12-3-4-14(16)13(8-12)15(17,18)19/h3-4,8,11,20H,2,5-7,9-10H2,1H3
InChIKeyLNIKSRRSKXXDPQ-UHFFFAOYSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine (CID 62513094) is N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine is CCCNCC1CCN(c2ccc(F)c(C(F)(F)F)c2)C1.
What is the InChIKey of N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine?
The InChIKey is LNIKSRRSKXXDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4N2/c1-2-6-20-9-11-5-7-21(10-11)12-3-4-14(16)13(8-12)15(17,18)19/h3-4,8,11,20H,2,5-7,9-10H2,1H3.
What are the key properties of N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine?
N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine has a molecular weight of 304.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 62513094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).