3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine

C14H21F2N — CID 81015491

IUPAC3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)C(C)c1cccc(F)c1F
InChIInChI=1S/C14H21F2N/c1-4-8-17-9-10(2)11(3)12-6-5-7-13(15)14(12)16/h5-7,10-11,17H,4,8-9H2,1-3H3
InChIKeyVBBPYIUOYIXWMT-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.70
Rot. Bonds6

About 3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine

3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine (PubChem CID 81015491) has the molecular formula C14H21F2N and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine
PubChem CID81015491
Molecular FormulaC14H21F2N
Molecular Weight241.32 g/mol
Exact Mass241.16
IUPAC Name3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)C(C)c1cccc(F)c1F
InChIInChI=1S/C14H21F2N/c1-4-8-17-9-10(2)11(3)12-6-5-7-13(15)14(12)16/h5-7,10-11,17H,4,8-9H2,1-3H3
InChIKeyVBBPYIUOYIXWMT-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 114275307
2-(2,3-difluorophenyl)-N-propylhexan-3-amine
CID 114059600
3-(2,3-difluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 62528277
N-[bis(2,3-difluorophenyl)methyl]propan-1-amine
CID 115862083
1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene
CID 83925516
1-(2,3-difluorophenyl)-2-ethyl-N-propylbutan-1-amine
CID 115862073
N-(2,3-difluorophenyl)-1-(propylamino)propane-2-sulfonamide
CID 106017484
N-[1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]propan-1-amine
CID 66205176
3-(2-fluorophenyl)-N,2-dimethylbutan-1-amine
CID 81016538
3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine
CID 107290731
2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine
CID 114559167
3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine
CID 106882869

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine?
The IUPAC name of 3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine (CID 81015491) is 3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine?
The canonical SMILES for 3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine is CCCNCC(C)C(C)c1cccc(F)c1F.
What is the InChIKey of 3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine?
The InChIKey is VBBPYIUOYIXWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N/c1-4-8-17-9-10(2)11(3)12-6-5-7-13(15)14(12)16/h5-7,10-11,17H,4,8-9H2,1-3H3.
What are the key properties of 3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine?
3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine has a molecular weight of 241.32 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 81015491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).