3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride

C16H19Cl2F5N2 — CID 168866338

IUPAC3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride
SMILESCl.Fc1ccc(NCC2CCN(C3(C(F)(F)F)CC3)CC2)c(F)c1Cl
InChIInChI=1S/C16H18ClF5N2.ClH/c17-13-11(18)1-2-12(14(13)19)23-9-10-3-7-24(8-4-10)15(5-6-15)16(20,21)22;/h1-2,10,23H,3-9H2;1H
InChIKeyLJENSOIWIDIPBY-UHFFFAOYSA-N
MW405.24 g/mol
LogP5.26
Rot. Bonds4

About 3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride

3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride (PubChem CID 168866338) has the molecular formula C16H19Cl2F5N2 and a molecular weight of 405.24 g/mol. Its IUPAC name is 3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride.

Molecular Properties

Compound Name3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride
PubChem CID168866338
Molecular FormulaC16H19Cl2F5N2
Molecular Weight405.24 g/mol
Exact Mass404.08
IUPAC Name3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride
SMILESCl.Fc1ccc(NCC2CCN(C3(C(F)(F)F)CC3)CC2)c(F)c1Cl
InChIInChI=1S/C16H18ClF5N2.ClH/c17-13-11(18)1-2-12(14(13)19)23-9-10-3-7-24(8-4-10)15(5-6-15)16(20,21)22;/h1-2,10,23H,3-9H2;1H
InChIKeyLJENSOIWIDIPBY-UHFFFAOYSA-N
XLogP5.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.24
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride?
The IUPAC name of 3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride (CID 168866338) is 3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride.
What is the SMILES notation for 3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride?
The canonical SMILES for 3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride is Cl.Fc1ccc(NCC2CCN(C3(C(F)(F)F)CC3)CC2)c(F)c1Cl.
What is the InChIKey of 3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride?
The InChIKey is LJENSOIWIDIPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF5N2.ClH/c17-13-11(18)1-2-12(14(13)19)23-9-10-3-7-24(8-4-10)15(5-6-15)16(20,21)22;/h1-2,10,23H,3-9H2;1H.
What are the key properties of 3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride?
3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride has a molecular weight of 405.24 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4-difluoro-N-[[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methyl]aniline;hydrochloride is sourced from PubChem (CID 168866338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).