1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine

C25H26F9NO — CID 58968635

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCOC1(c2ccc(C(F)(F)F)cc2CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCCCC1
InChIInChI=1S/C25H26F9NO/c1-36-22(8-4-2-3-5-9-22)21-7-6-18(23(26,27)28)12-17(21)15-35-14-16-10-19(24(29,30)31)13-20(11-16)25(32,33)34/h6-7,10-13,35H,2-5,8-9,14-15H2,1H3
InChIKeySAEZXOPMTPCFKP-UHFFFAOYSA-N
MW527.47 g/mol
LogP8.23
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine

1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 58968635) has the molecular formula C25H26F9NO and a molecular weight of 527.47 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID58968635
Molecular FormulaC25H26F9NO
Molecular Weight527.47 g/mol
Exact Mass527.19
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCOC1(c2ccc(C(F)(F)F)cc2CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCCCC1
InChIInChI=1S/C25H26F9NO/c1-36-22(8-4-2-3-5-9-22)21-7-6-18(23(26,27)28)12-17(21)15-35-14-16-10-19(24(29,30)31)13-20(11-16)25(32,33)34/h6-7,10-13,35H,2-5,8-9,14-15H2,1H3
InChIKeySAEZXOPMTPCFKP-UHFFFAOYSA-N
XLogP8.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine (CID 58968635) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine is COC1(c2ccc(C(F)(F)F)cc2CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCCCC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is SAEZXOPMTPCFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F9NO/c1-36-22(8-4-2-3-5-9-22)21-7-6-18(23(26,27)28)12-17(21)15-35-14-16-10-19(24(29,30)31)13-20(11-16)25(32,33)34/h6-7,10-13,35H,2-5,8-9,14-15H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 527.47 g/mol, XLogP of 8.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 58968635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).