4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine

C8H16F3NO — CID 144800484

IUPAC4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine
SMILESCOC[C@H](C)NCCCC(F)(F)F
InChIInChI=1S/C8H16F3NO/c1-7(6-13-2)12-5-3-4-8(9,10)11/h7,12H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyDZHZHKXTCNABHR-ZETCQYMHSA-N
MW199.22 g/mol
LogP1.95
Rot. Bonds6

About 4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine

4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine (PubChem CID 144800484) has the molecular formula C8H16F3NO and a molecular weight of 199.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine
PubChem CID144800484
Molecular FormulaC8H16F3NO
Molecular Weight199.22 g/mol
Exact Mass199.12
IUPAC Name4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine
SMILESCOC[C@H](C)NCCCC(F)(F)F
InChIInChI=1S/C8H16F3NO/c1-7(6-13-2)12-5-3-4-8(9,10)11/h7,12H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyDZHZHKXTCNABHR-ZETCQYMHSA-N
XLogP1.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 51.95
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-(2-methoxyethyl)butan-2-amine
CID 43190188
(2-Methoxyethyl)(pentan-3-yl)amine
CID 28426026
(2-Methoxyethyl)(3,3,3-trifluoropropyl)amine
CID 59028600
Methyl(1,1,1-trifluoro-3-methoxypropan-2-yl)amine hydrochloride
CID 75480536
N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 61491037
N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-2-amine
CID 61492430
N-[2-(2,2-difluoroethoxy)ethyl]propan-2-amine
CID 62342201
N'-methyl-N-propan-2-yl-N'-[2-(trifluoromethoxy)ethyl]ethane-1,2-diamine
CID 65805213
N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethoxy)ethyl]ethane-1,2-diamine
CID 65805830
N-[2-(trifluoromethoxy)ethyl]propan-2-amine
CID 65806011
N-methyl-2-(3,3,3-trifluoropropoxy)butan-1-amine
CID 82959124
N-[2-(difluoromethoxy)ethyl]propan-2-amine
CID 114782798

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine (CID 144800484) is 4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine is COC[C@H](C)NCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine?
The InChIKey is DZHZHKXTCNABHR-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16F3NO/c1-7(6-13-2)12-5-3-4-8(9,10)11/h7,12H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine?
4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine has a molecular weight of 199.22 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(2S)-1-methoxypropan-2-yl]butan-1-amine is sourced from PubChem (CID 144800484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).