N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine

C16H19F3N2 — CID 66414353

IUPACN-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCCn1ccc(CNC(C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H19F3N2/c1-3-21-9-8-13(11-21)10-20-12(2)14-4-6-15(7-5-14)16(17,18)19/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyVRFSUBCCOFTZQK-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.38
Rot. Bonds5

About N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine

N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 66414353) has the molecular formula C16H19F3N2 and a molecular weight of 296.34 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID66414353
Molecular FormulaC16H19F3N2
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC NameN-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCCn1ccc(CNC(C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H19F3N2/c1-3-21-9-8-13(11-21)10-20-12(2)14-4-6-15(7-5-14)16(17,18)19/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyVRFSUBCCOFTZQK-UHFFFAOYSA-N
XLogP4.38
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81351026
(1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 81348106
(1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365165
(1R)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363119
1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
CID 66413948
1-(1-methylpyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 62881310
N-[4-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]acetamide
CID 42955452
5-[1-[(1-ethylpyrrol-3-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 66416326
3-ethyl-N-[(1-ethylpyrrol-3-yl)methyl]pentan-2-amine
CID 66413834
1-(4-fluorophenyl)-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 66399983
1-(3,4-difluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66400310
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]acetonitrile
CID 86782131

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 66414353) is N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine is CCn1ccc(CNC(C)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is VRFSUBCCOFTZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2/c1-3-21-9-8-13(11-21)10-20-12(2)14-4-6-15(7-5-14)16(17,18)19/h4-9,11-12,20H,3,10H2,1-2H3.
What are the key properties of N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 296.34 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 66414353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).