(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride

C15H20Cl2F4N2 — CID 166045442

IUPAC(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride
SMILESCC(N1CCC(C(N)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F.Cl
InChIInChI=1S/C15H19ClF4N2.ClH/c1-9(15(18,19)20)22-6-4-10(5-7-22)14(21)11-2-3-13(17)12(16)8-11;/h2-3,8-10,14H,4-7,21H2,1H3;1H
InChIKeyJHVIUFNDLUCVOH-UHFFFAOYSA-N
MW375.24 g/mol
LogP4.56
Rot. Bonds3

About (3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride

(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride (PubChem CID 166045442) has the molecular formula C15H20Cl2F4N2 and a molecular weight of 375.24 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride
PubChem CID166045442
Molecular FormulaC15H20Cl2F4N2
Molecular Weight375.24 g/mol
Exact Mass374.09
IUPAC Name(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride
SMILESCC(N1CCC(C(N)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F.Cl
InChIInChI=1S/C15H19ClF4N2.ClH/c1-9(15(18,19)20)22-6-4-10(5-7-22)14(21)11-2-3-13(17)12(16)8-11;/h2-3,8-10,14H,4-7,21H2,1H3;1H
InChIKeyJHVIUFNDLUCVOH-UHFFFAOYSA-N
XLogP4.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine
CID 166045419
(S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
CID 166114990
(3-chloro-4-fluorophenyl)-cyclohexylmethanamine
CID 63093302
(R)-(3-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine
CID 131491152
(1R)-1-(3-chloro-4-fluorophenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171246807
2-(3-chloro-4-fluorophenyl)-2-(4-propylpiperidin-1-yl)ethanamine
CID 81144547
(S)-cyclopropyl-(3,4-difluorophenyl)methanamine;hydrochloride
CID 171229648
(R)-(4-chloro-3-fluorophenyl)-cyclobutylmethanamine;hydrochloride
CID 171209453
(S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride
CID 171224005
(3-chloro-4-fluorophenyl)-piperidin-3-ylmethanamine
CID 116935836
(3-chloro-4-fluorophenyl)-(2-ethylcyclohexyl)methanamine
CID 63863285
(R)-(3-chloro-4-methylphenyl)-cyclohexylmethanamine;hydrochloride
CID 171204433

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride?
The IUPAC name of (3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride (CID 166045442) is (3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride is CC(N1CCC(C(N)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F.Cl.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride?
The InChIKey is JHVIUFNDLUCVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF4N2.ClH/c1-9(15(18,19)20)22-6-4-10(5-7-22)14(21)11-2-3-13(17)12(16)8-11;/h2-3,8-10,14H,4-7,21H2,1H3;1H.
What are the key properties of (3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride?
(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride has a molecular weight of 375.24 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 166045442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).