1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine

C19H25F6NO — CID 143439115

IUPAC1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine
SMILESCNCC1C[C@H](OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1C
InChIInChI=1S/C19H25F6NO/c1-11-4-5-17(8-14(11)10-26-3)27-12(2)13-6-15(18(20,21)22)9-16(7-13)19(23,24)25/h6-7,9,11-12,14,17,26H,4-5,8,10H2,1-3H3/t11?,12?,14?,17-/m1/s1
InChIKeyMWJIKQRTRSWXDI-AJALNIHGSA-N
MW397.40 g/mol
LogP5.83
Rot. Bonds5

About 1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine

1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine (PubChem CID 143439115) has the molecular formula C19H25F6NO and a molecular weight of 397.40 g/mol. Its IUPAC name is 1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine
PubChem CID143439115
Molecular FormulaC19H25F6NO
Molecular Weight397.40 g/mol
Exact Mass397.18
IUPAC Name1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine
SMILESCNCC1C[C@H](OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1C
InChIInChI=1S/C19H25F6NO/c1-11-4-5-17(8-14(11)10-26-3)27-12(2)13-6-15(18(20,21)22)9-16(7-13)19(23,24)25/h6-7,9,11-12,14,17,26H,4-5,8,10H2,1-3H3/t11?,12?,14?,17-/m1/s1
InChIKeyMWJIKQRTRSWXDI-AJALNIHGSA-N
XLogP5.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine (CID 143439115) is 1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine is CNCC1C[C@H](OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1C.
What is the InChIKey of 1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine?
The InChIKey is MWJIKQRTRSWXDI-AJALNIHGSA-N. The full InChI is InChI=1S/C19H25F6NO/c1-11-4-5-17(8-14(11)10-26-3)27-12(2)13-6-15(18(20,21)22)9-16(7-13)19(23,24)25/h6-7,9,11-12,14,17,26H,4-5,8,10H2,1-3H3/t11?,12?,14?,17-/m1/s1.
What are the key properties of 1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine?
1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine has a molecular weight of 397.40 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 143439115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).