3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine

C12H17F2NO — CID 117330475

IUPAC3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine
SMILESCOc1ccc(C(F)F)cc1C(C)CCN
InChIInChI=1S/C12H17F2NO/c1-8(5-6-15)10-7-9(12(13)14)3-4-11(10)16-2/h3-4,7-8,12H,5-6,15H2,1-2H3
InChIKeyRAAHEKKWSJHUAN-UHFFFAOYSA-N
MW229.27 g/mol
LogP3.09
Rot. Bonds5

About 3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine

3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine (PubChem CID 117330475) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine
PubChem CID117330475
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine
SMILESCOc1ccc(C(F)F)cc1C(C)CCN
InChIInChI=1S/C12H17F2NO/c1-8(5-6-15)10-7-9(12(13)14)3-4-11(10)16-2/h3-4,7-8,12H,5-6,15H2,1-2H3
InChIKeyRAAHEKKWSJHUAN-UHFFFAOYSA-N
XLogP3.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-amine
CID 84681021
3-(3,4-dimethoxyphenyl)butan-1-amine
CID 3056378
3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 3056377
3-methoxy-3-(4-methoxy-3-propan-2-ylphenyl)propan-1-amine
CID 112510134
3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
CID 116989291
3-[4-(difluoromethyl)phenyl]butan-1-amine
CID 117288660
3-(2,4-dimethoxy-5-propan-2-ylphenyl)butan-1-amine
CID 117382187
3-[2-methoxy-5-(oxan-4-yl)phenyl]butan-1-amine
CID 117413737
3-(2-methoxy-5-morpholin-4-ylphenyl)butan-1-amine
CID 117415712
3-(2,4-difluoro-5-methoxyphenyl)butan-1-amine
CID 117306573
3-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-amine
CID 84681019
4-(5-ethyl-2-methoxyphenyl)pentan-1-amine
CID 112512089

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine?
The IUPAC name of 3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine (CID 117330475) is 3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine.
What is the SMILES notation for 3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine?
The canonical SMILES for 3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine is COc1ccc(C(F)F)cc1C(C)CCN.
What is the InChIKey of 3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine?
The InChIKey is RAAHEKKWSJHUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-8(5-6-15)10-7-9(12(13)14)3-4-11(10)16-2/h3-4,7-8,12H,5-6,15H2,1-2H3.
What are the key properties of 3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine?
3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine has a molecular weight of 229.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine is sourced from PubChem (CID 117330475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).