N-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline

C22H27F2NO — CID 174301538

IUPACN-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline
SMILESCc1ccc(COc2c(C)cc(NCC3CCCCC3)c(F)c2F)cc1
InChIInChI=1S/C22H27F2NO/c1-15-8-10-18(11-9-15)14-26-22-16(2)12-19(20(23)21(22)24)25-13-17-6-4-3-5-7-17/h8-12,17,25H,3-7,13-14H2,1-2H3
InChIKeySQLRPSLXMSXMEA-UHFFFAOYSA-N
MW359.46 g/mol
LogP6.15
Rot. Bonds6

About N-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline

N-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline (PubChem CID 174301538) has the molecular formula C22H27F2NO and a molecular weight of 359.46 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline
PubChem CID174301538
Molecular FormulaC22H27F2NO
Molecular Weight359.46 g/mol
Exact Mass359.21
IUPAC NameN-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline
SMILESCc1ccc(COc2c(C)cc(NCC3CCCCC3)c(F)c2F)cc1
InChIInChI=1S/C22H27F2NO/c1-15-8-10-18(11-9-15)14-26-22-16(2)12-19(20(23)21(22)24)25-13-17-6-4-3-5-7-17/h8-12,17,25H,3-7,13-14H2,1-2H3
InChIKeySQLRPSLXMSXMEA-UHFFFAOYSA-N
XLogP6.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.46
LogP ≤ 56.15
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-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline?
The IUPAC name of N-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline (CID 174301538) is N-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline.
What is the SMILES notation for N-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline?
The canonical SMILES for N-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline is Cc1ccc(COc2c(C)cc(NCC3CCCCC3)c(F)c2F)cc1.
What is the InChIKey of N-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline?
The InChIKey is SQLRPSLXMSXMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO/c1-15-8-10-18(11-9-15)14-26-22-16(2)12-19(20(23)21(22)24)25-13-17-6-4-3-5-7-17/h8-12,17,25H,3-7,13-14H2,1-2H3.
What are the key properties of N-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline?
N-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline has a molecular weight of 359.46 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2,3-difluoro-5-methyl-4-[(4-methylphenyl)methoxy]aniline is sourced from PubChem (CID 174301538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).