1,1,1-trifluoro-5-phenylmethoxypentan-2-amine

C12H16F3NO — CID 12008692

IUPAC1,1,1-trifluoro-5-phenylmethoxypentan-2-amine
SMILESNC(CCCOCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c13-12(14,15)11(16)7-4-8-17-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16H2
InChIKeySUFVERIIFWEASB-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.87
Rot. Bonds6

About 1,1,1-trifluoro-5-phenylmethoxypentan-2-amine

1,1,1-trifluoro-5-phenylmethoxypentan-2-amine (PubChem CID 12008692) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-phenylmethoxypentan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-5-phenylmethoxypentan-2-amine
PubChem CID12008692
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name1,1,1-trifluoro-5-phenylmethoxypentan-2-amine
SMILESNC(CCCOCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H16F3NO/c13-12(14,15)11(16)7-4-8-17-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16H2
InChIKeySUFVERIIFWEASB-UHFFFAOYSA-N
XLogP2.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.87
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

3-methyl-6-phenylmethoxyhexan-2-amine
CID 130588586
1-cyclopropyl-4-phenylmethoxybutan-1-amine
CID 130537024
1-fluoro-5-phenylmethoxypentan-2-ol
CID 14003295
1-fluoro-4-phenylmethoxybutan-2-amine
CID 172858311
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
1-methoxy-6-phenylmethoxyhexan-2-amine
CID 130588590
4-(difluoromethoxy)butoxymethylbenzene
CID 122164098
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
2-(2,2,2-trifluoroethoxy)ethoxymethylbenzene
CID 14221122

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-phenylmethoxypentan-2-amine?
The IUPAC name of 1,1,1-trifluoro-5-phenylmethoxypentan-2-amine (CID 12008692) is 1,1,1-trifluoro-5-phenylmethoxypentan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-5-phenylmethoxypentan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-5-phenylmethoxypentan-2-amine is NC(CCCOCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-phenylmethoxypentan-2-amine?
The InChIKey is SUFVERIIFWEASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c13-12(14,15)11(16)7-4-8-17-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16H2.
What are the key properties of 1,1,1-trifluoro-5-phenylmethoxypentan-2-amine?
1,1,1-trifluoro-5-phenylmethoxypentan-2-amine has a molecular weight of 247.26 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-phenylmethoxypentan-2-amine is sourced from PubChem (CID 12008692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).