(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine

C29H27ClFNO — CID 122422118

IUPAC(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine
SMILESCC(N[C@H](C)c1cccc(Cl)c1)c1cc(-c2ccc(C3(F)COC3)cc2)c2ccccc2c1
InChIInChI=1S/C29H27ClFNO/c1-19(22-7-5-8-26(30)15-22)32-20(2)24-14-23-6-3-4-9-27(23)28(16-24)21-10-12-25(13-11-21)29(31)17-33-18-29/h3-16,19-20,32H,17-18H2,1-2H3/t19-,20?/m1/s1
InChIKeyBHDXIABPQWMFHP-FIWHBWSRSA-N
MW459.99 g/mol
LogP7.77
Rot. Bonds6

About (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine

(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine (PubChem CID 122422118) has the molecular formula C29H27ClFNO and a molecular weight of 459.99 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine
PubChem CID122422118
Molecular FormulaC29H27ClFNO
Molecular Weight459.99 g/mol
Exact Mass459.18
IUPAC Name(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine
SMILESCC(N[C@H](C)c1cccc(Cl)c1)c1cc(-c2ccc(C3(F)COC3)cc2)c2ccccc2c1
InChIInChI=1S/C29H27ClFNO/c1-19(22-7-5-8-26(30)15-22)32-20(2)24-14-23-6-3-4-9-27(23)28(16-24)21-10-12-25(13-11-21)29(31)17-33-18-29/h3-16,19-20,32H,17-18H2,1-2H3/t19-,20?/m1/s1
InChIKeyBHDXIABPQWMFHP-FIWHBWSRSA-N
XLogP7.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.99
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 117929099
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CID 117929334
CID 117929334
CID 117929339
CID 117929339
CID 117929499
CID 117929499
CID 117936127
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CID 117936219
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CID 117936237
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CID 117936290
CID 117936290

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine?
The IUPAC name of (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine (CID 122422118) is (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine is CC(N[C@H](C)c1cccc(Cl)c1)c1cc(-c2ccc(C3(F)COC3)cc2)c2ccccc2c1.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine?
The InChIKey is BHDXIABPQWMFHP-FIWHBWSRSA-N. The full InChI is InChI=1S/C29H27ClFNO/c1-19(22-7-5-8-26(30)15-22)32-20(2)24-14-23-6-3-4-9-27(23)28(16-24)21-10-12-25(13-11-21)29(31)17-33-18-29/h3-16,19-20,32H,17-18H2,1-2H3/t19-,20?/m1/s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine?
(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine has a molecular weight of 459.99 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(3-fluorooxetan-3-yl)phenyl]naphthalen-2-yl]ethyl]ethanamine is sourced from PubChem (CID 122422118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).