cis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine

C23H23BrFN — CID 67295985

IUPACcis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine
SMILESC[C@@H](N[C@H]1CC[C@@H](c2ccc(Br)cc2)C1)c1ccc(F)c2ccccc12
InChIInChI=1S/C23H23BrFN/c1-15(20-12-13-23(25)22-5-3-2-4-21(20)22)26-19-11-8-17(14-19)16-6-9-18(24)10-7-16/h2-7,9-10,12-13,15,17,19,26H,8,11,14H2,1H3/t15-,17-,19+/m1/s1
InChIKeyRUAGMQDYZKFDIW-SUMDDJOVSA-N
MW412.35 g/mol
LogP6.73
Rot. Bonds4

About cis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine

cis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine (PubChem CID 67295985) has the molecular formula C23H23BrFN and a molecular weight of 412.35 g/mol. Its IUPAC name is cis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine
PubChem CID67295985
Molecular FormulaC23H23BrFN
Molecular Weight412.35 g/mol
Exact Mass411.10
IUPAC Namecis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine
SMILESC[C@@H](N[C@H]1CC[C@@H](c2ccc(Br)cc2)C1)c1ccc(F)c2ccccc12
InChIInChI=1S/C23H23BrFN/c1-15(20-12-13-23(25)22-5-3-2-4-21(20)22)26-19-11-8-17(14-19)16-6-9-18(24)10-7-16/h2-7,9-10,12-13,15,17,19,26H,8,11,14H2,1H3/t15-,17-,19+/m1/s1
InChIKeyRUAGMQDYZKFDIW-SUMDDJOVSA-N
XLogP6.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.35
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine (CID 67295985) is cis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine is C[C@@H](N[C@H]1CC[C@@H](c2ccc(Br)cc2)C1)c1ccc(F)c2ccccc12.
What is the InChIKey of cis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine?
The InChIKey is RUAGMQDYZKFDIW-SUMDDJOVSA-N. The full InChI is InChI=1S/C23H23BrFN/c1-15(20-12-13-23(25)22-5-3-2-4-21(20)22)26-19-11-8-17(14-19)16-6-9-18(24)10-7-16/h2-7,9-10,12-13,15,17,19,26H,8,11,14H2,1H3/t15-,17-,19+/m1/s1.
What are the key properties of cis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine?
cis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine has a molecular weight of 412.35 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(4-bromophenyl)-N-[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]cyclopentan-1-amine is sourced from PubChem (CID 67295985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).