2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline

C14H20BrFN2 — CID 115054197

IUPAC2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline
SMILESCC(F)c1ccc(NCCC2CCNC2)c(Br)c1
InChIInChI=1S/C14H20BrFN2/c1-10(16)12-2-3-14(13(15)8-12)18-7-5-11-4-6-17-9-11/h2-3,8,10-11,17-18H,4-7,9H2,1H3
InChIKeyFVAUNOYHZOHGMM-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.89
Rot. Bonds5

About 2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline

2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline (PubChem CID 115054197) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline.

Molecular Properties

Compound Name2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline
PubChem CID115054197
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline
SMILESCC(F)c1ccc(NCCC2CCNC2)c(Br)c1
InChIInChI=1S/C14H20BrFN2/c1-10(16)12-2-3-14(13(15)8-12)18-7-5-11-4-6-17-9-11/h2-3,8,10-11,17-18H,4-7,9H2,1H3
InChIKeyFVAUNOYHZOHGMM-UHFFFAOYSA-N
XLogP3.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline
CID 115054195
4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)-2-(trifluoromethyl)aniline
CID 115053478
4-(1-fluoroethyl)-2-methyl-N-(2-piperidin-4-ylethyl)aniline
CID 115054208
3-[[5-(1-fluoroethyl)-2-methylphenyl]methyl]pyrrolidine
CID 84788099
2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile
CID 107280703
3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid
CID 115052613
3-bromo-N-(2-piperidin-3-ylethyl)pyridin-4-amine
CID 104777475
5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile
CID 107931573
2-chloro-4-(2-fluoropropan-2-yl)-N-(2-pyrrolidin-3-ylethyl)aniline
CID 115054202
2-chloro-5-fluoro-4-methyl-N-(2-pyrrolidin-3-ylethyl)aniline
CID 115210629
2,3,4-trimethyl-N-(2-piperidin-3-ylethyl)aniline
CID 115211299
1-propan-2-yl-N-(2-pyrrolidin-3-ylethyl)-4,5-dihydroimidazol-2-amine
CID 115034739

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline?
The IUPAC name of 2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline (CID 115054197) is 2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline.
What is the SMILES notation for 2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline?
The canonical SMILES for 2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline is CC(F)c1ccc(NCCC2CCNC2)c(Br)c1.
What is the InChIKey of 2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline?
The InChIKey is FVAUNOYHZOHGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-10(16)12-2-3-14(13(15)8-12)18-7-5-11-4-6-17-9-11/h2-3,8,10-11,17-18H,4-7,9H2,1H3.
What are the key properties of 2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline?
2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline has a molecular weight of 315.23 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline is sourced from PubChem (CID 115054197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).