N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine

C13H21F3N2O — CID 66401408

IUPACN-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cccn1CCCOCC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-11(2)17-9-12-5-3-6-18(12)7-4-8-19-10-13(14,15)16/h3,5-6,11,17H,4,7-10H2,1-2H3
InChIKeySCPCXWCUQVZFSI-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.96
Rot. Bonds8

About N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine

N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine (PubChem CID 66401408) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine
PubChem CID66401408
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC NameN-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cccn1CCCOCC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-11(2)17-9-12-5-3-6-18(12)7-4-8-19-10-13(14,15)16/h3,5-6,11,17H,4,7-10H2,1-2H3
InChIKeySCPCXWCUQVZFSI-UHFFFAOYSA-N
XLogP2.96
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]ethanamine
CID 66401572
N-[(1-nonylpyrrol-2-yl)methyl]propan-2-amine
CID 66401799
methyl 4-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]butanoate
CID 66403352
N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]propan-2-amine
CID 66151819
1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbaldehyde
CID 66407686
1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile
CID 114653077
N-[[1-(2-piperidin-1-ylethyl)pyrrol-2-yl]methyl]propan-2-amine
CID 66401991
N-[[1-(2-methylpropyl)pyrrol-2-yl]methyl]propan-2-amine
CID 66400804
1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethanol
CID 79106001
1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethanamine
CID 79101823
ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate
CID 105422096
N-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine
CID 79102469

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine (CID 66401408) is N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine is CC(C)NCc1cccn1CCCOCC(F)(F)F.
What is the InChIKey of N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine?
The InChIKey is SCPCXWCUQVZFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-11(2)17-9-12-5-3-6-18(12)7-4-8-19-10-13(14,15)16/h3,5-6,11,17H,4,7-10H2,1-2H3.
What are the key properties of N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine?
N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine has a molecular weight of 278.32 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 66401408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).