N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline

C16H22F3NO — CID 63422574

IUPACN-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline
SMILESCC(C)C1CCC(Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H22F3NO/c1-11(2)12-3-5-13(6-4-12)20-14-7-9-15(10-8-14)21-16(17,18)19/h7-13,20H,3-6H2,1-2H3
InChIKeyBHOPOLPKPOBWSH-UHFFFAOYSA-N
MW301.35 g/mol
LogP5.21
Rot. Bonds4

About N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline

N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline (PubChem CID 63422574) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline
PubChem CID63422574
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC NameN-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline
SMILESCC(C)C1CCC(Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H22F3NO/c1-11(2)12-3-5-13(6-4-12)20-14-7-9-15(10-8-14)21-16(17,18)19/h7-13,20H,3-6H2,1-2H3
InChIKeyBHOPOLPKPOBWSH-UHFFFAOYSA-N
XLogP5.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.35
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline (CID 63422574) is N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline is CC(C)C1CCC(Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline?
The InChIKey is BHOPOLPKPOBWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-11(2)12-3-5-13(6-4-12)20-14-7-9-15(10-8-14)21-16(17,18)19/h7-13,20H,3-6H2,1-2H3.
What are the key properties of N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline?
N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline has a molecular weight of 301.35 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylcyclohexyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 63422574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).