(3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine

C8H14F3NO — CID 155030374

IUPAC(3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine
SMILESCC1CCCOC[C@H]1NC(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-6-3-2-4-13-5-7(6)12-8(9,10)11/h6-7,12H,2-5H2,1H3/t6?,7-/m1/s1
InChIKeyHDOROMAMDXKIKM-COBSHVIPSA-N
MW197.20 g/mol
LogP1.91
Rot. Bonds1

About (3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine

(3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine (PubChem CID 155030374) has the molecular formula C8H14F3NO and a molecular weight of 197.20 g/mol. Its IUPAC name is (3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine.

Molecular Properties

Compound Name(3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine
PubChem CID155030374
Molecular FormulaC8H14F3NO
Molecular Weight197.20 g/mol
Exact Mass197.10
IUPAC Name(3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine
SMILESCC1CCCOC[C@H]1NC(F)(F)F
InChIInChI=1S/C8H14F3NO/c1-6-3-2-4-13-5-7(6)12-8(9,10)11/h6-7,12H,2-5H2,1H3/t6?,7-/m1/s1
InChIKeyHDOROMAMDXKIKM-COBSHVIPSA-N
XLogP1.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-propyl-6-(2,2,2-trifluoroethoxy)hexan-2-amine
CID 54961772
N-ethyl-3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-amine
CID 55133201
N-ethyl-4-methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine
CID 55221988
N,3-dimethyl-6-(2,2,2-trifluoroethoxy)hexan-2-amine
CID 61491284
N-ethyl-3-methyl-6-(2,2,2-trifluoroethoxy)hexan-2-amine
CID 61491285
3-ethyl-N-methyl-6-(2,2,2-trifluoroethoxy)hexan-2-amine
CID 61491323
N,3-diethyl-6-(2,2,2-trifluoroethoxy)hexan-2-amine
CID 61491324
3-ethyl-N-propyl-6-(2,2,2-trifluoroethoxy)hexan-2-amine
CID 61491325
2-ethyl-N-propan-2-yl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62528781
2-ethyl-N-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62719188
N-methyl-3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-amine
CID 62913440
3-propan-2-yl-N-propyl-6-(2,2,2-trifluoroethoxy)hexan-2-amine
CID 62913824

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine?
The IUPAC name of (3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine (CID 155030374) is (3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine.
What is the SMILES notation for (3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine?
The canonical SMILES for (3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine is CC1CCCOC[C@H]1NC(F)(F)F.
What is the InChIKey of (3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine?
The InChIKey is HDOROMAMDXKIKM-COBSHVIPSA-N. The full InChI is InChI=1S/C8H14F3NO/c1-6-3-2-4-13-5-7(6)12-8(9,10)11/h6-7,12H,2-5H2,1H3/t6?,7-/m1/s1.
What are the key properties of (3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine?
(3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine has a molecular weight of 197.20 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-N-(trifluoromethyl)oxepan-3-amine is sourced from PubChem (CID 155030374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).