(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride

C16H19Cl2F5N2 — CID 162509608

IUPAC(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride
SMILESCl.NC(c1ccc(F)c(Cl)c1F)C1CCN(C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C16H18ClF5N2.ClH/c17-12-11(18)2-1-10(13(12)19)14(23)9-3-7-24(8-4-9)15(5-6-15)16(20,21)22;/h1-2,9,14H,3-8,23H2;1H
InChIKeyXXMIONRARHEMFF-UHFFFAOYSA-N
MW405.24 g/mol
LogP4.85
Rot. Bonds3

About (3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride

(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride (PubChem CID 162509608) has the molecular formula C16H19Cl2F5N2 and a molecular weight of 405.24 g/mol. Its IUPAC name is (3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride
PubChem CID162509608
Molecular FormulaC16H19Cl2F5N2
Molecular Weight405.24 g/mol
Exact Mass404.08
IUPAC Name(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride
SMILESCl.NC(c1ccc(F)c(Cl)c1F)C1CCN(C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C16H18ClF5N2.ClH/c17-12-11(18)2-1-10(13(12)19)14(23)9-3-7-24(8-4-9)15(5-6-15)16(20,21)22;/h1-2,9,14H,3-8,23H2;1H
InChIKeyXXMIONRARHEMFF-UHFFFAOYSA-N
XLogP4.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.85
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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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine
CID 166631121
[2-(3-Chlorophenyl)-1-methylpiperidin-3-yl]methanamine
CID 54594821
N-[2-(2-chloro-6-fluorophenyl)ethyl]-1-(cyclopropylmethyl)piperidin-4-amine
CID 91646975
1-(3-Chloro-4-fluorobenzyl)piperidin-4-amine
CID 22396269
(2R)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine
CID 46244313
(2S)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine
CID 46244410
N-[(3-chloro-2-fluorophenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 58624343
N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 58624351
N-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 58624384
N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 58624399
3-(5-Chloro-2-fluorophenyl)-1-methylpiperidin-3-amine
CID 59438389
3-(3-Chloro-4-fluorophenyl)-1-methylpiperidin-3-amine
CID 59438449

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride?
The IUPAC name of (3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride (CID 162509608) is (3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride.
What is the SMILES notation for (3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride?
The canonical SMILES for (3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride is Cl.NC(c1ccc(F)c(Cl)c1F)C1CCN(C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of (3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride?
The InChIKey is XXMIONRARHEMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF5N2.ClH/c17-12-11(18)2-1-10(13(12)19)14(23)9-3-7-24(8-4-9)15(5-6-15)16(20,21)22;/h1-2,9,14H,3-8,23H2;1H.
What are the key properties of (3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride?
(3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride has a molecular weight of 405.24 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2,4-difluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]piperidin-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 162509608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).