1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride

C18H21Cl2F2N3O — CID 52990446

IUPAC1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride
SMILESCl.FC(F)Oc1ccccc1CNCC1CNNC1c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClF2N3O.ClH/c19-15-7-5-12(6-8-15)17-14(11-23-24-17)10-22-9-13-3-1-2-4-16(13)25-18(20)21;/h1-8,14,17-18,22-24H,9-11H2;1H
InChIKeySMACFENUHHDSKO-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.92
Rot. Bonds7

About 1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride

1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride (PubChem CID 52990446) has the molecular formula C18H21Cl2F2N3O and a molecular weight of 404.29 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride
PubChem CID52990446
Molecular FormulaC18H21Cl2F2N3O
Molecular Weight404.29 g/mol
Exact Mass403.10
IUPAC Name1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride
SMILESCl.FC(F)Oc1ccccc1CNCC1CNNC1c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClF2N3O.ClH/c19-15-7-5-12(6-8-15)17-14(11-23-24-17)10-22-9-13-3-1-2-4-16(13)25-18(20)21;/h1-8,14,17-18,22-24H,9-11H2;1H
InChIKeySMACFENUHHDSKO-UHFFFAOYSA-N
XLogP3.92
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine
CID 52990447
1-cyclobutyl-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine
CID 43298345
N-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylcyclohexyl)methanamine
CID 63456082
1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 78305057
4-chloro-2-[[[2-(difluoromethoxy)phenyl]methylamino]methyl]phenol
CID 29292740
1-(3-chloro-4-fluorophenyl)-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine
CID 62537424
N-[[2-(difluoromethoxy)phenyl]methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 60855904
2-cyclopropyl-N-[[2-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 115592704
N-[[2-(difluoromethoxy)phenyl]methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103560901
1-[3-(1,3-benzodioxol-5-yl)pyrazolidin-4-yl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 52986589
1-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine
CID 29051450
2-methoxy-N-[(3-phenylpyrazolidin-4-yl)methyl]ethanamine
CID 75266458

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride?
The IUPAC name of 1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride (CID 52990446) is 1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride?
The canonical SMILES for 1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride is Cl.FC(F)Oc1ccccc1CNCC1CNNC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride?
The InChIKey is SMACFENUHHDSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N3O.ClH/c19-15-7-5-12(6-8-15)17-14(11-23-24-17)10-22-9-13-3-1-2-4-16(13)25-18(20)21;/h1-8,14,17-18,22-24H,9-11H2;1H.
What are the key properties of 1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride?
1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride has a molecular weight of 404.29 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)pyrazolidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine;hydrochloride is sourced from PubChem (CID 52990446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).