4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine

C14H21F2NO — CID 117396648

IUPAC4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine
SMILESCOc1c(CCCCN)cc(C)cc1C(C)(F)F
InChIInChI=1S/C14H21F2NO/c1-10-8-11(6-4-5-7-17)13(18-3)12(9-10)14(2,15)16/h8-9H,4-7,17H2,1-3H3
InChIKeyYBERENAQWRUGSI-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.40
Rot. Bonds6

About 4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine

4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine (PubChem CID 117396648) has the molecular formula C14H21F2NO and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine
PubChem CID117396648
Molecular FormulaC14H21F2NO
Molecular Weight257.32 g/mol
Exact Mass257.16
IUPAC Name4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine
SMILESCOc1c(CCCCN)cc(C)cc1C(C)(F)F
InChIInChI=1S/C14H21F2NO/c1-10-8-11(6-4-5-7-17)13(18-3)12(9-10)14(2,15)16/h8-9H,4-7,17H2,1-3H3
InChIKeyYBERENAQWRUGSI-UHFFFAOYSA-N
XLogP3.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.40
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

4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine
CID 95460977
4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine
CID 117301941
4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
1-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]-2-methylpropan-2-amine
CID 117396642
4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine
CID 117407119
4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine
CID 117452182
2-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]propan-2-amine
CID 117359983
3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine
CID 117304320
4-[[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]methyl]piperidine
CID 117455594
4-[2-(1,1-difluoroethyl)phenyl]butan-1-amine
CID 117304302
4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine
CID 117398141
4-(2,3-difluoro-5-methylphenyl)butan-1-amine
CID 117288646

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine?
The IUPAC name of 4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine (CID 117396648) is 4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine.
What is the SMILES notation for 4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine?
The canonical SMILES for 4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine is COc1c(CCCCN)cc(C)cc1C(C)(F)F.
What is the InChIKey of 4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine?
The InChIKey is YBERENAQWRUGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO/c1-10-8-11(6-4-5-7-17)13(18-3)12(9-10)14(2,15)16/h8-9H,4-7,17H2,1-3H3.
What are the key properties of 4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine?
4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine has a molecular weight of 257.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine is sourced from PubChem (CID 117396648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).