N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine

C22H26F5NO — CID 23502730

IUPACN-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1cccc(C)c1C(CNCCC(F)(F)F)OCCCc1c(F)cccc1F
InChIInChI=1S/C22H26F5NO/c1-15-6-3-7-16(2)21(15)20(14-28-12-11-22(25,26)27)29-13-5-8-17-18(23)9-4-10-19(17)24/h3-4,6-7,9-10,20,28H,5,8,11-14H2,1-2H3
InChIKeyLADVVXWNLQJWRT-UHFFFAOYSA-N
MW415.45 g/mol
LogP5.81
Rot. Bonds10

About N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine

N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 23502730) has the molecular formula C22H26F5NO and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine
PubChem CID23502730
Molecular FormulaC22H26F5NO
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC NameN-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine
SMILESCc1cccc(C)c1C(CNCCC(F)(F)F)OCCCc1c(F)cccc1F
InChIInChI=1S/C22H26F5NO/c1-15-6-3-7-16(2)21(15)20(14-28-12-11-22(25,26)27)29-13-5-8-17-18(23)9-4-10-19(17)24/h3-4,6-7,9-10,20,28H,5,8,11-14H2,1-2H3
InChIKeyLADVVXWNLQJWRT-UHFFFAOYSA-N
XLogP5.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.81
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

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2-{[(2-Methylphenyl)methyl]amino}-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
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4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10047566
(S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-2-phenylpiperidine
CID 11712457
(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-N-ethyl-2-(4-fluorophenyl)cyclopentanamine
CID 22885691
(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)-N-methylcyclopentanamine
CID 22885692
N-Desmethyldiphenhydramine
CID 40791

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine (CID 23502730) is N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine is Cc1cccc(C)c1C(CNCCC(F)(F)F)OCCCc1c(F)cccc1F.
What is the InChIKey of N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is LADVVXWNLQJWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F5NO/c1-15-6-3-7-16(2)21(15)20(14-28-12-11-22(25,26)27)29-13-5-8-17-18(23)9-4-10-19(17)24/h3-4,6-7,9-10,20,28H,5,8,11-14H2,1-2H3.
What are the key properties of N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine?
N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 415.45 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 23502730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).