N-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride

C29H33ClF2N2 — CID 77144867

IUPACN-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride
SMILESFc1ccccc1C[N+]1(Cc2ccccc2F)CCC(CNC2CC2c2ccccc2)CC1.[Cl-]
InChIInChI=1S/C29H33F2N2.ClH/c30-27-12-6-4-10-24(27)20-33(21-25-11-5-7-13-28(25)31)16-14-22(15-17-33)19-32-29-18-26(29)23-8-2-1-3-9-23;/h1-13,22,26,29,32H,14-21H2;1H/q+1;/p-1
InChIKeyNKHRZNXLSWXWTC-UHFFFAOYSA-M
MW483.05 g/mol
LogP3.04
Rot. Bonds8

About N-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride

N-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride (PubChem CID 77144867) has the molecular formula C29H33ClF2N2 and a molecular weight of 483.05 g/mol. Its IUPAC name is N-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride.

Molecular Properties

Compound NameN-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride
PubChem CID77144867
Molecular FormulaC29H33ClF2N2
Molecular Weight483.05 g/mol
Exact Mass482.23
IUPAC NameN-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride
SMILESFc1ccccc1C[N+]1(Cc2ccccc2F)CCC(CNC2CC2c2ccccc2)CC1.[Cl-]
InChIInChI=1S/C29H33F2N2.ClH/c30-27-12-6-4-10-24(27)20-33(21-25-11-5-7-13-28(25)31)16-14-22(15-17-33)19-32-29-18-26(29)23-8-2-1-3-9-23;/h1-13,22,26,29,32H,14-21H2;1H/q+1;/p-1
InChIKeyNKHRZNXLSWXWTC-UHFFFAOYSA-M
XLogP3.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.05
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2S)-N-[[1,1-bis[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 66571361
N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine
CID 78097230
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
trans-(1R,2S)-2-phenyl-N-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]cyclopropan-1-amine
CID 66571066
3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 66571126
N-(cyclohexylmethyl)-2-phenylcyclohexan-1-amine
CID 43775635
trans-(1R,2S)-N-[(4-fluorophenyl)methyl]-2-phenylcyclopropan-1-amine
CID 46869734
(1S)-N-[(3-bromo-2,3-dihydrothiophen-2-yl)methyl]-2-phenylcyclopropan-1-amine
CID 89045970
tert-butyl 4-[[[(2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 138722566
tert-butyl 4-[[[(1S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 70810888
tert-butyl N-[4-[[(2-phenylcyclopropyl)amino]methyl]cyclohexyl]carbamate
CID 77144961
4-benzamido-N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]benzamide
CID 86729911

Frequently Asked Questions

What is the IUPAC name of N-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride?
The IUPAC name of N-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride (CID 77144867) is N-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride.
What is the SMILES notation for N-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride?
The canonical SMILES for N-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride is Fc1ccccc1C[N+]1(Cc2ccccc2F)CCC(CNC2CC2c2ccccc2)CC1.[Cl-].
What is the InChIKey of N-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride?
The InChIKey is NKHRZNXLSWXWTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33F2N2.ClH/c30-27-12-6-4-10-24(27)20-33(21-25-11-5-7-13-28(25)31)16-14-22(15-17-33)19-32-29-18-26(29)23-8-2-1-3-9-23;/h1-13,22,26,29,32H,14-21H2;1H/q+1;/p-1.
What are the key properties of N-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride?
N-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride has a molecular weight of 483.05 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,1-bis[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]-2-phenylcyclopropan-1-amine chloride is sourced from PubChem (CID 77144867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).