[(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine

C9H17F3N2 — CID 96614436

IUPAC[(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine
SMILESCN1CCCC[C@H](CN)[C@H]1C(F)(F)F
InChIInChI=1S/C9H17F3N2/c1-14-5-3-2-4-7(6-13)8(14)9(10,11)12/h7-8H,2-6,13H2,1H3/t7-,8+/m1/s1
InChIKeyAMQTUZPMFLDLQD-SFYZADRCSA-N
MW210.24 g/mol
LogP1.61
Rot. Bonds1

About [(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine

[(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine (PubChem CID 96614436) has the molecular formula C9H17F3N2 and a molecular weight of 210.24 g/mol. Its IUPAC name is [(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine.

Molecular Properties

Compound Name[(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine
PubChem CID96614436
Molecular FormulaC9H17F3N2
Molecular Weight210.24 g/mol
Exact Mass210.13
IUPAC Name[(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine
SMILESCN1CCCC[C@H](CN)[C@H]1C(F)(F)F
InChIInChI=1S/C9H17F3N2/c1-14-5-3-2-4-7(6-13)8(14)9(10,11)12/h7-8H,2-6,13H2,1H3/t7-,8+/m1/s1
InChIKeyAMQTUZPMFLDLQD-SFYZADRCSA-N
XLogP1.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 99600173
(4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine
CID 155184112
(4R)-4-(2,2-difluoroethyl)-1-methylazepan-4-amine
CID 155204122
1,1,1-trifluoro-3-methyl-6-N-(2-methylpropyl)-2-N-propan-2-ylheptane-2,6-diamine
CID 155429475
(4R)-4-(2,2-difluoroethyl)-1-propan-2-ylazepan-4-amine
CID 156483012
(4R)-4-(2,2-difluoroethyl)-1-hexan-2-ylazepan-4-amine
CID 156483013
1-N-ethyl-2,2-difluoro-1-N,6-dimethylheptane-1,3-diamine
CID 166694885
2-(2-ethyl-4,4,4-trifluorobutyl)-3-N-methylbutane-1,3-diamine
CID 166734924
1,1,1-trifluoro-2-N,4-N-dimethyl-3-propylpentane-2,4-diamine
CID 167222191
ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane
CID 168883189
1-(2,2-Difluoroethyl)-5-methylazepan-4-amine
CID 169135404
5-methyl-N-(2,2,2-trifluoroethyl)heptan-2-amine
CID 169570450

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine?
The IUPAC name of [(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine (CID 96614436) is [(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine.
What is the SMILES notation for [(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine?
The canonical SMILES for [(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine is CN1CCCC[C@H](CN)[C@H]1C(F)(F)F.
What is the InChIKey of [(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine?
The InChIKey is AMQTUZPMFLDLQD-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17F3N2/c1-14-5-3-2-4-7(6-13)8(14)9(10,11)12/h7-8H,2-6,13H2,1H3/t7-,8+/m1/s1.
What are the key properties of [(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine?
[(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine has a molecular weight of 210.24 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-methyl-2-(trifluoromethyl)azepan-3-yl]methanamine is sourced from PubChem (CID 96614436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).