1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine

C16H19F3N2 — CID 79108042

IUPAC1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H19F3N2/c1-2-4-15(20)13-7-8-21(11-13)10-12-5-3-6-14(9-12)16(17,18)19/h3,5-9,11,15H,2,4,10,20H2,1H3
InChIKeyFTLGKBREVHPYAF-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.36
Rot. Bonds5

About 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine

1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79108042) has the molecular formula C16H19F3N2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine
PubChem CID79108042
Molecular FormulaC16H19F3N2
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H19F3N2/c1-2-4-15(20)13-7-8-21(11-13)10-12-5-3-6-14(9-12)16(17,18)19/h3,5-9,11,15H,2,4,10,20H2,1H3
InChIKeyFTLGKBREVHPYAF-UHFFFAOYSA-N
XLogP4.36
TPSA30.95 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 ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine
CID 79108390
N-methyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]propan-1-amine
CID 79109475
1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 114930925
1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 107307293
(1S)-1-[3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171226375
(1R)-1-[3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171206800
1-[1-(3-methylbutyl)pyrrol-3-yl]butan-1-amine
CID 79107801
1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine
CID 129205660
1-[3-(trifluoromethyl)phenyl]hexan-3-ol
CID 55134975
1-[3-(trifluoromethyl)phenyl]hept-4-en-1-amine
CID 174057560
1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-1-ium bromide
CID 86655189
1-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79110132

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine (CID 79108042) is 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine is CCCC(N)c1ccn(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is FTLGKBREVHPYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2/c1-2-4-15(20)13-7-8-21(11-13)10-12-5-3-6-14(9-12)16(17,18)19/h3,5-9,11,15H,2,4,10,20H2,1H3.
What are the key properties of 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine?
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 296.34 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79108042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).