N-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine

C47H43F10N — CID 90147154

IUPACN-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine
SMILESCCCCN(CCCC)Cc1c(-c2cc(CF)cc(C(F)(F)F)c2)cc2ccccc2c1-c1c(CC)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc12
InChIInChI=1S/C47H43F10N/c1-4-7-17-58(18-8-5-2)28-42-41(32-19-29(27-48)20-34(21-32)45(49,50)51)25-31-14-10-12-16-39(31)44(42)43-37(6-3)40(24-30-13-9-11-15-38(30)43)33-22-35(46(52,53)54)26-36(23-33)47(55,56)57/h9-16,19-26H,4-8,17-18,27-28H2,1-3H3
InChIKeyNRSUYJYFMVZDJF-UHFFFAOYSA-N
MW811.85 g/mol
LogP15.48
Rot. Bonds13

About N-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine

N-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine (PubChem CID 90147154) has the molecular formula C47H43F10N and a molecular weight of 811.85 g/mol. Its IUPAC name is N-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine.

Molecular Properties

Compound NameN-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine
PubChem CID90147154
Molecular FormulaC47H43F10N
Molecular Weight811.85 g/mol
Exact Mass811.32
IUPAC NameN-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine
SMILESCCCCN(CCCC)Cc1c(-c2cc(CF)cc(C(F)(F)F)c2)cc2ccccc2c1-c1c(CC)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc12
InChIInChI=1S/C47H43F10N/c1-4-7-17-58(18-8-5-2)28-42-41(32-19-29(27-48)20-34(21-32)45(49,50)51)25-31-14-10-12-16-39(31)44(42)43-37(6-3)40(24-30-13-9-11-15-38(30)43)33-22-35(46(52,53)54)26-36(23-33)47(55,56)57/h9-16,19-26H,4-8,17-18,27-28H2,1-3H3
InChIKeyNRSUYJYFMVZDJF-UHFFFAOYSA-N
XLogP15.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.85
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine?
The IUPAC name of N-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine (CID 90147154) is N-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine.
What is the SMILES notation for N-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine?
The canonical SMILES for N-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine is CCCCN(CCCC)Cc1c(-c2cc(CF)cc(C(F)(F)F)c2)cc2ccccc2c1-c1c(CC)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc12.
What is the InChIKey of N-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine?
The InChIKey is NRSUYJYFMVZDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43F10N/c1-4-7-17-58(18-8-5-2)28-42-41(32-19-29(27-48)20-34(21-32)45(49,50)51)25-31-14-10-12-16-39(31)44(42)43-37(6-3)40(24-30-13-9-11-15-38(30)43)33-22-35(46(52,53)54)26-36(23-33)47(55,56)57/h9-16,19-26H,4-8,17-18,27-28H2,1-3H3.
What are the key properties of N-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine?
N-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine has a molecular weight of 811.85 g/mol, XLogP of 15.48, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-ethylnaphthalen-1-yl]-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]-N-butylbutan-1-amine is sourced from PubChem (CID 90147154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).