N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine

C17H27F2NO — CID 79883668

IUPACN-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCCCCCCOc1c(F)cc(CNC(C)(C)C)cc1F
InChIInChI=1S/C17H27F2NO/c1-5-6-7-8-9-21-16-14(18)10-13(11-15(16)19)12-20-17(2,3)4/h10-11,20H,5-9,12H2,1-4H3
InChIKeyIPOBRZAPZAKSJH-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.81
Rot. Bonds8

About N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine

N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 79883668) has the molecular formula C17H27F2NO and a molecular weight of 299.41 g/mol. Its IUPAC name is N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
PubChem CID79883668
Molecular FormulaC17H27F2NO
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC NameN-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCCCCCCOc1c(F)cc(CNC(C)(C)C)cc1F
InChIInChI=1S/C17H27F2NO/c1-5-6-7-8-9-21-16-14(18)10-13(11-15(16)19)12-20-17(2,3)4/h10-11,20H,5-9,12H2,1-4H3
InChIKeyIPOBRZAPZAKSJH-UHFFFAOYSA-N
XLogP4.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240
5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
CID 79887890
5-(bromomethyl)-2-decoxy-1,3-difluorobenzene
CID 79881356
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine
CID 104805339
N-[(3,5-difluoro-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 79891677
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
3,5-difluoro-4-hexoxybenzenethiol
CID 91657934
2-methyl-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63051342
6-[2,6-difluoro-4-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702737
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
N-[[4-(3-chloroprop-2-enoxy)-3,5-difluorophenyl]methyl]-2-methylpropan-2-amine
CID 79892271
N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 79891496

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine (CID 79883668) is N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine is CCCCCCOc1c(F)cc(CNC(C)(C)C)cc1F.
What is the InChIKey of N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is IPOBRZAPZAKSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NO/c1-5-6-7-8-9-21-16-14(18)10-13(11-15(16)19)12-20-17(2,3)4/h10-11,20H,5-9,12H2,1-4H3.
What are the key properties of N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine?
N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 299.41 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 79883668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).