(1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride

C25H27ClFNO — CID 67652086

IUPAC(1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride
SMILESCC(C)N[C@H]1Cc2ccccc2[C@H]1Cc1ccc(Oc2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C25H26FNO.ClH/c1-17(2)27-25-16-19-5-3-4-6-23(19)24(25)15-18-7-11-21(12-8-18)28-22-13-9-20(26)10-14-22;/h3-14,17,24-25,27H,15-16H2,1-2H3;1H/t24-,25+;/m1./s1
InChIKeyCFLGRWSSWNQNSN-KGQXAQPSSA-N
MW411.95 g/mol
LogP6.29
Rot. Bonds6

About (1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride

(1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride (PubChem CID 67652086) has the molecular formula C25H27ClFNO and a molecular weight of 411.95 g/mol. Its IUPAC name is (1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride
PubChem CID67652086
Molecular FormulaC25H27ClFNO
Molecular Weight411.95 g/mol
Exact Mass411.18
IUPAC Name(1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride
SMILESCC(C)N[C@H]1Cc2ccccc2[C@H]1Cc1ccc(Oc2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C25H26FNO.ClH/c1-17(2)27-25-16-19-5-3-4-6-23(19)24(25)15-18-7-11-21(12-8-18)28-22-13-9-20(26)10-14-22;/h3-14,17,24-25,27H,15-16H2,1-2H3;1H/t24-,25+;/m1./s1
InChIKeyCFLGRWSSWNQNSN-KGQXAQPSSA-N
XLogP6.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride?
The IUPAC name of (1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride (CID 67652086) is (1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride.
What is the SMILES notation for (1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride?
The canonical SMILES for (1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride is CC(C)N[C@H]1Cc2ccccc2[C@H]1Cc1ccc(Oc2ccc(F)cc2)cc1.Cl.
What is the InChIKey of (1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride?
The InChIKey is CFLGRWSSWNQNSN-KGQXAQPSSA-N. The full InChI is InChI=1S/C25H26FNO.ClH/c1-17(2)27-25-16-19-5-3-4-6-23(19)24(25)15-18-7-11-21(12-8-18)28-22-13-9-20(26)10-14-22;/h3-14,17,24-25,27H,15-16H2,1-2H3;1H/t24-,25+;/m1./s1.
What are the key properties of (1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride?
(1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride has a molecular weight of 411.95 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-N-propan-2-yl-2,3-dihydro-1H-inden-2-amine;hydrochloride is sourced from PubChem (CID 67652086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).