N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine

C17H18F3NO — CID 87730579

IUPACN-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine
SMILESCNCCC(Oc1cc(F)c(C)c(F)c1F)c1ccccc1
InChIInChI=1S/C17H18F3NO/c1-11-13(18)10-15(17(20)16(11)19)22-14(8-9-21-2)12-6-4-3-5-7-12/h3-7,10,14,21H,8-9H2,1-2H3
InChIKeyVQURDPKIECNVHP-UHFFFAOYSA-N
MW309.33 g/mol
LogP4.14
Rot. Bonds6

About N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine

N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine (PubChem CID 87730579) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine
PubChem CID87730579
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC NameN-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine
SMILESCNCCC(Oc1cc(F)c(C)c(F)c1F)c1ccccc1
InChIInChI=1S/C17H18F3NO/c1-11-13(18)10-15(17(20)16(11)19)22-14(8-9-21-2)12-6-4-3-5-7-12/h3-7,10,14,21H,8-9H2,1-2H3
InChIKeyVQURDPKIECNVHP-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 164613837
(3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
CID 45262226
3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride
CID 22489955
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
(3R)-3-[(5-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 58630752
3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 22171132
3-(2-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 19102986
N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride
CID 87836979
(3R)-N-methyl-3-phenyl-3-(2-propylsulfanylphenoxy)propan-1-amine
CID 11175584
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
(3R)-3-(1-benzofuran-4-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 58630691

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine?
The IUPAC name of N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine (CID 87730579) is N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine.
What is the SMILES notation for N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine?
The canonical SMILES for N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine is CNCCC(Oc1cc(F)c(C)c(F)c1F)c1ccccc1.
What is the InChIKey of N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine?
The InChIKey is VQURDPKIECNVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO/c1-11-13(18)10-15(17(20)16(11)19)22-14(8-9-21-2)12-6-4-3-5-7-12/h3-7,10,14,21H,8-9H2,1-2H3.
What are the key properties of N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine?
N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine has a molecular weight of 309.33 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine is sourced from PubChem (CID 87730579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).