1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine

C17H22ClFN4 — CID 86813464

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine
SMILESCn1cc(CNC2CCN(Cc3c(F)cccc3Cl)CC2)cn1
InChIInChI=1S/C17H22ClFN4/c1-22-11-13(10-21-22)9-20-14-5-7-23(8-6-14)12-15-16(18)3-2-4-17(15)19/h2-4,10-11,14,20H,5-9,12H2,1H3
InChIKeyINNJNUJRECJNGX-UHFFFAOYSA-N
MW336.84 g/mol
LogP2.97
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine

1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine (PubChem CID 86813464) has the molecular formula C17H22ClFN4 and a molecular weight of 336.84 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine
PubChem CID86813464
Molecular FormulaC17H22ClFN4
Molecular Weight336.84 g/mol
Exact Mass336.15
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine
SMILESCn1cc(CNC2CCN(Cc3c(F)cccc3Cl)CC2)cn1
InChIInChI=1S/C17H22ClFN4/c1-22-11-13(10-21-22)9-20-14-5-7-23(8-6-14)12-15-16(18)3-2-4-17(15)19/h2-4,10-11,14,20H,5-9,12H2,1H3
InChIKeyINNJNUJRECJNGX-UHFFFAOYSA-N
XLogP2.97
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide
CID 175650160
1-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119905861
7-[[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]-1H-quinolin-4-one
CID 167865232
(3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 97340201
N-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropylpiperidin-4-amine
CID 43234137
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326731
N-[(2,6-dichlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 43215915
1-(2-chloro-6-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 63023518
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 47035132
1-(2-chloro-6-fluorophenyl)-N-ethyl-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 63024203
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
N-[(1-methylpyrazol-4-yl)methyl]-1-pyridin-4-ylpiperidin-4-amine
CID 61351170

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine (CID 86813464) is 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine is Cn1cc(CNC2CCN(Cc3c(F)cccc3Cl)CC2)cn1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine?
The InChIKey is INNJNUJRECJNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN4/c1-22-11-13(10-21-22)9-20-14-5-7-23(8-6-14)12-15-16(18)3-2-4-17(15)19/h2-4,10-11,14,20H,5-9,12H2,1H3.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine?
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine has a molecular weight of 336.84 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 86813464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).