N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine

C15H21F4NO — CID 81107133

IUPACN-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(OCCCF)c(C(F)(F)F)c1
InChIInChI=1S/C15H21F4NO/c1-11(2)9-20-10-12-4-5-14(21-7-3-6-16)13(8-12)15(17,18)19/h4-5,8,11,20H,3,6-7,9-10H2,1-2H3
InChIKeyJICBKLFLVGZAMZ-UHFFFAOYSA-N
MW307.33 g/mol
LogP4.19
Rot. Bonds8

About N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine

N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 81107133) has the molecular formula C15H21F4NO and a molecular weight of 307.33 g/mol. Its IUPAC name is N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID81107133
Molecular FormulaC15H21F4NO
Molecular Weight307.33 g/mol
Exact Mass307.16
IUPAC NameN-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(OCCCF)c(C(F)(F)F)c1
InChIInChI=1S/C15H21F4NO/c1-11(2)9-20-10-12-4-5-14(21-7-3-6-16)13(8-12)15(17,18)19/h4-5,8,11,20H,3,6-7,9-10H2,1-2H3
InChIKeyJICBKLFLVGZAMZ-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 54.19
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

N-[[4-(3-fluoropropoxy)-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 81106899
N-[[3-(3-fluoropropoxy)-4-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 81106033
N-[[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80700225
N-[[3-fluoro-4-(2-fluoroethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107689008
N-[[2-(3-fluoropropoxy)-5-methylphenyl]methyl]-2-methylpropan-1-amine
CID 81106035
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 63319928
1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 81114854
N-[[3-fluoro-4-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107688715
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320255
N-[[3-(3-fluoropropoxy)-6-methyl-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 81106538
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol
CID 63056516
N-[(3-ethoxy-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 29227521

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine (CID 81107133) is N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(OCCCF)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is JICBKLFLVGZAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4NO/c1-11(2)9-20-10-12-4-5-14(21-7-3-6-16)13(8-12)15(17,18)19/h4-5,8,11,20H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 307.33 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81107133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).