(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine

C16H18ClFN4 — CID 129375184

IUPAC(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
SMILESFc1ccc(CN[C@H]2CCCN(c3cccnn3)C2)c(Cl)c1
InChIInChI=1S/C16H18ClFN4/c17-15-9-13(18)6-5-12(15)10-19-14-3-2-8-22(11-14)16-4-1-7-20-21-16/h1,4-7,9,14,19H,2-3,8,10-11H2/t14-/m0/s1
InChIKeySKIIEIVZBCPOJN-AWEZNQCLSA-N
MW320.80 g/mol
LogP3.03
Rot. Bonds4

About (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine

(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine (PubChem CID 129375184) has the molecular formula C16H18ClFN4 and a molecular weight of 320.80 g/mol. Its IUPAC name is (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
PubChem CID129375184
Molecular FormulaC16H18ClFN4
Molecular Weight320.80 g/mol
Exact Mass320.12
IUPAC Name(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
SMILESFc1ccc(CN[C@H]2CCCN(c3cccnn3)C2)c(Cl)c1
InChIInChI=1S/C16H18ClFN4/c17-15-9-13(18)6-5-12(15)10-19-14-3-2-8-22(11-14)16-4-1-7-20-21-16/h1,4-7,9,14,19H,2-3,8,10-11H2/t14-/m0/s1
InChIKeySKIIEIVZBCPOJN-AWEZNQCLSA-N
XLogP3.03
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(2-chlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124544986
(3R)-N-[(2-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124544993
N-[(3,4-dichlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127375
N-[(5-bromo-2-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127371
(3R)-N-[(2,6-difluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124545142
N-[(3-chlorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119123985
(3R)-N-[(2,4-dimethoxyphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 124545138
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 95321454
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119125297
(1R)-1-(4-fluorophenyl)-2-[[(3R)-1-pyridazin-3-ylpiperidin-3-yl]amino]ethanol
CID 95338968
N-[(4-methoxynaphthalen-1-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127439
(3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 95610632

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The IUPAC name of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine (CID 129375184) is (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine.
What is the SMILES notation for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The canonical SMILES for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine is Fc1ccc(CN[C@H]2CCCN(c3cccnn3)C2)c(Cl)c1.
What is the InChIKey of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
The InChIKey is SKIIEIVZBCPOJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18ClFN4/c17-15-9-13(18)6-5-12(15)10-19-14-3-2-8-22(11-14)16-4-1-7-20-21-16/h1,4-7,9,14,19H,2-3,8,10-11H2/t14-/m0/s1.
What are the key properties of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine?
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine has a molecular weight of 320.80 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine is sourced from PubChem (CID 129375184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).