N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C16H23F3N2 — CID 60855303

IUPACN-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCc1ccc(CNCC2CCN(CC(F)(F)F)C2)c(C)c1
InChIInChI=1S/C16H23F3N2/c1-12-3-4-15(13(2)7-12)9-20-8-14-5-6-21(10-14)11-16(17,18)19/h3-4,7,14,20H,5-6,8-11H2,1-2H3
InChIKeyQVKWXUWCQQQDAM-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.28
Rot. Bonds5

About N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 60855303) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID60855303
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCc1ccc(CNCC2CCN(CC(F)(F)F)C2)c(C)c1
InChIInChI=1S/C16H23F3N2/c1-12-3-4-15(13(2)7-12)9-20-8-14-5-6-21(10-14)11-16(17,18)19/h3-4,7,14,20H,5-6,8-11H2,1-2H3
InChIKeyQVKWXUWCQQQDAM-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111938716
N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 66474652
N-[(2-methoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60856631
1-[(2,4-dimethylphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111938321
N-[(4,5-dibromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 62083795
N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119127001
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855134
1-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 60856164
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 115885459
N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126967
N-[(5-bromofuran-2-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60856141
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 60856314

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 60855303) is N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is Cc1ccc(CNCC2CCN(CC(F)(F)F)C2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is QVKWXUWCQQQDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-12-3-4-15(13(2)7-12)9-20-8-14-5-6-21(10-14)11-16(17,18)19/h3-4,7,14,20H,5-6,8-11H2,1-2H3.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 300.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 60855303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).