3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine

C15H21F4N — CID 107290731

IUPAC3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)C(C)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C15H21F4N/c1-4-7-20-9-10(2)11(3)12-5-6-13(14(16)8-12)15(17,18)19/h5-6,8,10-11,20H,4,7,9H2,1-3H3
InChIKeyOITFWVNQQXHMFH-UHFFFAOYSA-N
MW291.33 g/mol
LogP4.58
Rot. Bonds6

About 3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine

3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine (PubChem CID 107290731) has the molecular formula C15H21F4N and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine
PubChem CID107290731
Molecular FormulaC15H21F4N
Molecular Weight291.33 g/mol
Exact Mass291.16
IUPAC Name3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)C(C)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C15H21F4N/c1-4-7-20-9-10(2)11(3)12-5-6-13(14(16)8-12)15(17,18)19/h5-6,8,10-11,20H,4,7,9H2,1-3H3
InChIKeyOITFWVNQQXHMFH-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 54.58
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

4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
CID 90930797
3-(3-fluoro-4-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 107129577
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methoxy-N-propylbutan-1-amine
CID 107289310
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
CID 107291699
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine
CID 107290720
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 107290177
1-[3-fluoro-4-(trifluoromethyl)phenyl]pentan-1-ol
CID 107287355
3-(2,3-difluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 81015491
4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene
CID 107290340
N-[2-(4-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethyl]propan-1-amine
CID 66275084
3-(2-fluoro-4,6-dimethylphenyl)-2-methyl-N-propylbutan-1-amine
CID 106882869
N-ethyl-2-methyl-3-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81015140

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine?
The IUPAC name of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine (CID 107290731) is 3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine?
The canonical SMILES for 3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine is CCCNCC(C)C(C)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine?
The InChIKey is OITFWVNQQXHMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4N/c1-4-7-20-9-10(2)11(3)12-5-6-13(14(16)8-12)15(17,18)19/h5-6,8,10-11,20H,4,7,9H2,1-3H3.
What are the key properties of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine?
3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine has a molecular weight of 291.33 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 107290731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).