4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine

C12H17F2NO — CID 117330457

IUPAC4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine
SMILESCOc1ccc(CCCCN)cc1C(F)F
InChIInChI=1S/C12H17F2NO/c1-16-11-6-5-9(4-2-3-7-15)8-10(11)12(13)14/h5-6,8,12H,2-4,7,15H2,1H3
InChIKeyLTQJBHABGGCUBD-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.91
Rot. Bonds6

About 4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine

4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine (PubChem CID 117330457) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine
PubChem CID117330457
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine
SMILESCOc1ccc(CCCCN)cc1C(F)F
InChIInChI=1S/C12H17F2NO/c1-16-11-6-5-9(4-2-3-7-15)8-10(11)12(13)14/h5-6,8,12H,2-4,7,15H2,1H3
InChIKeyLTQJBHABGGCUBD-UHFFFAOYSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.91
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

3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
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3-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-amine
CID 82161145
4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine
CID 83934697
5-(3-aminopropyl)-2-methoxyphenol
CID 55265877
3-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-amine
CID 84681019
3-[4-(difluoromethyl)-3-fluorophenyl]propan-1-amine
CID 117291420
1-methoxy-4-(4-methylpentyl)-2-propan-2-ylbenzene
CID 163377100
4-(5-ethyl-2-methoxyphenyl)pentan-1-amine
CID 112512089
4-(5-ethyl-2-methoxyphenyl)heptan-1-amine
CID 83942664
3-(4-methoxy-3-propylphenyl)propan-1-amine
CID 123256997
5-(3-aminopropyl)-2-methoxybenzenesulfonic acid
CID 170867430

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine?
The IUPAC name of 4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine (CID 117330457) is 4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine.
What is the SMILES notation for 4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine?
The canonical SMILES for 4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine is COc1ccc(CCCCN)cc1C(F)F.
What is the InChIKey of 4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine?
The InChIKey is LTQJBHABGGCUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-16-11-6-5-9(4-2-3-7-15)8-10(11)12(13)14/h5-6,8,12H,2-4,7,15H2,1H3.
What are the key properties of 4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine?
4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine has a molecular weight of 229.27 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine is sourced from PubChem (CID 117330457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).