N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline

C16H19F3N2 — CID 79611429

IUPACN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline
SMILESCCn1c(C)cc(CNc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C16H19F3N2/c1-4-21-11(2)9-13(12(21)3)10-20-15-7-5-14(6-8-15)16(17,18)19/h5-9,20H,4,10H2,1-3H3
InChIKeyPVRNORPUSXNRSO-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.76
Rot. Bonds4

About N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline

N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 79611429) has the molecular formula C16H19F3N2 and a molecular weight of 296.34 g/mol. Its IUPAC name is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline
PubChem CID79611429
Molecular FormulaC16H19F3N2
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline
SMILESCCn1c(C)cc(CNc2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C16H19F3N2/c1-4-21-11(2)9-13(12(21)3)10-20-15-7-5-14(6-8-15)16(17,18)19/h5-9,20H,4,10H2,1-3H3
InChIKeyPVRNORPUSXNRSO-UHFFFAOYSA-N
XLogP4.76
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-propan-2-ylaniline
CID 79605539
4-[(dimethylamino)methyl]-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
CID 79612301
3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline
CID 104776031
4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide
CID 79611433
4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788614
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 79604848
4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline
CID 107621337
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-propan-2-ylaniline
CID 79605545
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2,5-dimethylaniline
CID 79604328
3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 106185534
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methoxy-5-methylaniline
CID 79604739
4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
CID 107788106

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline (CID 79611429) is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline is CCn1c(C)cc(CNc2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is PVRNORPUSXNRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2/c1-4-21-11(2)9-13(12(21)3)10-20-15-7-5-14(6-8-15)16(17,18)19/h5-9,20H,4,10H2,1-3H3.
What are the key properties of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline?
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 296.34 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 79611429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).