N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline

C16H23F3N2 — CID 106620257

IUPACN-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESCCCCN(CC1CCCN1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H23F3N2/c1-2-3-11-21(12-14-5-4-10-20-14)15-8-6-13(7-9-15)16(17,18)19/h6-9,14,20H,2-5,10-12H2,1H3
InChIKeyXKDXVUZOHASSER-UHFFFAOYSA-N
MW300.37 g/mol
LogP4.06
Rot. Bonds6

About N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline

N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline (PubChem CID 106620257) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline
PubChem CID106620257
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC NameN-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline
SMILESCCCCN(CC1CCCN1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H23F3N2/c1-2-3-11-21(12-14-5-4-10-20-14)15-8-6-13(7-9-15)16(17,18)19/h6-9,14,20H,2-5,10-12H2,1H3
InChIKeyXKDXVUZOHASSER-UHFFFAOYSA-N
XLogP4.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 64585394
N-butyl-N-[[(2S)-piperidin-2-yl]methyl]aniline
CID 112736831
N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 62649946
N-(piperidin-2-ylmethyl)-N-propyl-4-(trifluoromethyl)pyridin-2-amine
CID 106642582
2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 62115930
N-butyl-4,6-dimethoxy-N-(pyrrolidin-2-ylmethyl)-1,3,5-triazin-2-amine
CID 106620394
N-butyl-3-chloro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620455
N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]butan-1-amine
CID 22689623
N-methyl-N-[[(2R)-pyrrolidin-2-yl]methyl]butan-1-amine
CID 28598118
N-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine
CID 106620444
N-butyl-6-ethoxy-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620441
6-[butyl(pyrrolidin-2-ylmethyl)amino]pyridazine-3-carboxamide
CID 106620429

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline (CID 106620257) is N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline is CCCCN(CC1CCCN1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline?
The InChIKey is XKDXVUZOHASSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-2-3-11-21(12-14-5-4-10-20-14)15-8-6-13(7-9-15)16(17,18)19/h6-9,14,20H,2-5,10-12H2,1H3.
What are the key properties of N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline?
N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline has a molecular weight of 300.37 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 106620257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).