N-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine

C43H43F2N — CID 90147099

IUPACN-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine
SMILESCCCCN(CCCC)Cc1c(-c2cccc(F)c2)cc2ccccc2c1-c1c(CC)c(-c2cccc(F)c2)cc2ccccc12
InChIInChI=1S/C43H43F2N/c1-4-7-23-46(24-8-5-2)29-41-40(31-18-14-20-35(45)26-31)28-33-16-10-12-22-38(33)43(41)42-36(6-3)39(30-17-13-19-34(44)25-30)27-32-15-9-11-21-37(32)42/h9-22,25-28H,4-8,23-24,29H2,1-3H3
InChIKeyODJGXBXPDJMFSP-UHFFFAOYSA-N
MW611.82 g/mol
LogP12.24
Rot. Bonds12

About N-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine

N-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine (PubChem CID 90147099) has the molecular formula C43H43F2N and a molecular weight of 611.82 g/mol. Its IUPAC name is N-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine
PubChem CID90147099
Molecular FormulaC43H43F2N
Molecular Weight611.82 g/mol
Exact Mass611.34
IUPAC NameN-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine
SMILESCCCCN(CCCC)Cc1c(-c2cccc(F)c2)cc2ccccc2c1-c1c(CC)c(-c2cccc(F)c2)cc2ccccc12
InChIInChI=1S/C43H43F2N/c1-4-7-23-46(24-8-5-2)29-41-40(31-18-14-20-35(45)26-31)28-33-16-10-12-22-38(33)43(41)42-36(6-3)39(30-17-13-19-34(44)25-30)27-32-15-9-11-21-37(32)42/h9-22,25-28H,4-8,23-24,29H2,1-3H3
InChIKeyODJGXBXPDJMFSP-UHFFFAOYSA-N
XLogP12.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine?
The IUPAC name of N-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine (CID 90147099) is N-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine is CCCCN(CCCC)Cc1c(-c2cccc(F)c2)cc2ccccc2c1-c1c(CC)c(-c2cccc(F)c2)cc2ccccc12.
What is the InChIKey of N-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine?
The InChIKey is ODJGXBXPDJMFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F2N/c1-4-7-23-46(24-8-5-2)29-41-40(31-18-14-20-35(45)26-31)28-33-16-10-12-22-38(33)43(41)42-36(6-3)39(30-17-13-19-34(44)25-30)27-32-15-9-11-21-37(32)42/h9-22,25-28H,4-8,23-24,29H2,1-3H3.
What are the key properties of N-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine?
N-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine has a molecular weight of 611.82 g/mol, XLogP of 12.24, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[1-[2-ethyl-3-(3-fluorophenyl)naphthalen-1-yl]-3-(3-fluorophenyl)naphthalen-2-yl]methyl]butan-1-amine is sourced from PubChem (CID 90147099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).