[4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine

C22H25F3N2O — CID 141101161

IUPAC[4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine
SMILESCC(=NOCc1ccc(C2CCCC2)c(C(F)(F)F)c1)c1ccc(CN)cc1
InChIInChI=1S/C22H25F3N2O/c1-15(18-9-6-16(13-26)7-10-18)27-28-14-17-8-11-20(19-4-2-3-5-19)21(12-17)22(23,24)25/h6-12,19H,2-5,13-14,26H2,1H3
InChIKeyXGGUSHDLQWYGJD-UHFFFAOYSA-N
MW390.45 g/mol
LogP5.76
Rot. Bonds6

About [4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine

[4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine (PubChem CID 141101161) has the molecular formula C22H25F3N2O and a molecular weight of 390.45 g/mol. Its IUPAC name is [4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine
PubChem CID141101161
Molecular FormulaC22H25F3N2O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name[4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine
SMILESCC(=NOCc1ccc(C2CCCC2)c(C(F)(F)F)c1)c1ccc(CN)cc1
InChIInChI=1S/C22H25F3N2O/c1-15(18-9-6-16(13-26)7-10-18)27-28-14-17-8-11-20(19-4-2-3-5-19)21(12-17)22(23,24)25/h6-12,19H,2-5,13-14,26H2,1H3
InChIKeyXGGUSHDLQWYGJD-UHFFFAOYSA-N
XLogP5.76
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine?
The IUPAC name of [4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine (CID 141101161) is [4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine.
What is the SMILES notation for [4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine?
The canonical SMILES for [4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine is CC(=NOCc1ccc(C2CCCC2)c(C(F)(F)F)c1)c1ccc(CN)cc1.
What is the InChIKey of [4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine?
The InChIKey is XGGUSHDLQWYGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O/c1-15(18-9-6-16(13-26)7-10-18)27-28-14-17-8-11-20(19-4-2-3-5-19)21(12-17)22(23,24)25/h6-12,19H,2-5,13-14,26H2,1H3.
What are the key properties of [4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine?
[4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine has a molecular weight of 390.45 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methanamine is sourced from PubChem (CID 141101161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).