N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine

C13H16F3NO — CID 121283452

IUPACN-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine
SMILESCc1c(C(F)NC2CCOCC2)ccc(F)c1F
InChIInChI=1S/C13H16F3NO/c1-8-10(2-3-11(14)12(8)15)13(16)17-9-4-6-18-7-5-9/h2-3,9,13,17H,4-7H2,1H3
InChIKeyVMCBLQZNJKUMKZ-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.01
Rot. Bonds3

About N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine

N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine (PubChem CID 121283452) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine
PubChem CID121283452
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC NameN-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine
SMILESCc1c(C(F)NC2CCOCC2)ccc(F)c1F
InChIInChI=1S/C13H16F3NO/c1-8-10(2-3-11(14)12(8)15)13(16)17-9-4-6-18-7-5-9/h2-3,9,13,17H,4-7H2,1H3
InChIKeyVMCBLQZNJKUMKZ-UHFFFAOYSA-N
XLogP3.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(S)-pyrrolidin-3-yl-(tetrahydro-pyran-4-yl)-(2-trifluoromethyl-benzyl)-amine
CID 11301893
(S)-N-(3-fluoro-2-(trifluoromethyl)benzyl)-N-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-amine
CID 44441350
3-(2,4-difluorophenyl)-N-methyl-3-morpholin-4-ylpropan-1-amine
CID 54765676
N-(1-phenylcyclohexyl)-3-ethoxypropanamine
CID 23584939
(R)-N-(2,3-dimethylbenzyl)-N-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-amine
CID 44441340
(S)-N-(2,3-dimethylbenzyl)-N-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-amine
CID 44441341
(S)-N-(2-methyl-3-(trifluoromethyl)benzyl)-N-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-amine
CID 44441348
(2-methyl-benzyl)-(S)-pyrrolidin-3-yl-(tetrahydro-pyran-4-yl)-amine
CID 44441351
(S)-pyrrolidin-3-yl-(tetrahydro-pyran-4-yl)-(2,3,4-trifluoro-benzyl)-amine
CID 44441353
Benzyl-(2,2-dimethyl-tetrahydro-pyran-4-YL)-amine hydrochloride
CID 2871809
N-[2-[4-(4-fluoro-2-methylphenyl)cyclohexyl]ethyl]oxan-4-amine
CID 153338521
US11214540, Example 66
CID 155139308

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine?
The IUPAC name of N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine (CID 121283452) is N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine.
What is the SMILES notation for N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine?
The canonical SMILES for N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine is Cc1c(C(F)NC2CCOCC2)ccc(F)c1F.
What is the InChIKey of N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine?
The InChIKey is VMCBLQZNJKUMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-8-10(2-3-11(14)12(8)15)13(16)17-9-4-6-18-7-5-9/h2-3,9,13,17H,4-7H2,1H3.
What are the key properties of N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine?
N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine has a molecular weight of 259.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]oxan-4-amine is sourced from PubChem (CID 121283452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).