2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline

C23H31F4N — CID 100994055

IUPAC2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline
SMILESCCCC1CCC(C2CC=C(c3ccc(N(C)C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C23H31F4N/c1-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-22(21(24)15-20)28(2)23(25,26)27/h11,13-18H,3-10,12H2,1-2H3
InChIKeyLZTNTQLBEHPCJS-UHFFFAOYSA-N
MW397.50 g/mol
LogP7.57
Rot. Bonds5

About 2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline

2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline (PubChem CID 100994055) has the molecular formula C23H31F4N and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline
PubChem CID100994055
Molecular FormulaC23H31F4N
Molecular Weight397.50 g/mol
Exact Mass397.24
IUPAC Name2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline
SMILESCCCC1CCC(C2CC=C(c3ccc(N(C)C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C23H31F4N/c1-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-22(21(24)15-20)28(2)23(25,26)27/h11,13-18H,3-10,12H2,1-2H3
InChIKeyLZTNTQLBEHPCJS-UHFFFAOYSA-N
XLogP7.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline (CID 100994055) is 2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline is CCCC1CCC(C2CC=C(c3ccc(N(C)C(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline?
The InChIKey is LZTNTQLBEHPCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F4N/c1-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-22(21(24)15-20)28(2)23(25,26)27/h11,13-18H,3-10,12H2,1-2H3.
What are the key properties of 2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline?
2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline has a molecular weight of 397.50 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)aniline is sourced from PubChem (CID 100994055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).