(3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride

C14H21ClF3NO — CID 11565842

IUPAC(3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride
SMILESCCC[C@@H](CCNC)Oc1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C14H20F3NO.ClH/c1-3-6-11(9-10-18-2)19-13-8-5-4-7-12(13)14(15,16)17;/h4-5,7-8,11,18H,3,6,9-10H2,1-2H3;1H/t11-;/m0./s1
InChIKeyRFLMPCCRAPKSGU-MERQFXBCSA-N
MW311.78 g/mol
LogP4.28
Rot. Bonds7

About (3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride

(3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride (PubChem CID 11565842) has the molecular formula C14H21ClF3NO and a molecular weight of 311.78 g/mol. Its IUPAC name is (3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride
PubChem CID11565842
Molecular FormulaC14H21ClF3NO
Molecular Weight311.78 g/mol
Exact Mass311.13
IUPAC Name(3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride
SMILESCCC[C@@H](CCNC)Oc1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C14H20F3NO.ClH/c1-3-6-11(9-10-18-2)19-13-8-5-4-7-12(13)14(15,16)17;/h4-5,7-8,11,18H,3,6,9-10H2,1-2H3;1H/t11-;/m0./s1
InChIKeyRFLMPCCRAPKSGU-MERQFXBCSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride?
The IUPAC name of (3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride (CID 11565842) is (3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride.
What is the SMILES notation for (3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride?
The canonical SMILES for (3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride is CCC[C@@H](CCNC)Oc1ccccc1C(F)(F)F.Cl.
What is the InChIKey of (3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride?
The InChIKey is RFLMPCCRAPKSGU-MERQFXBCSA-N. The full InChI is InChI=1S/C14H20F3NO.ClH/c1-3-6-11(9-10-18-2)19-13-8-5-4-7-12(13)14(15,16)17;/h4-5,7-8,11,18H,3,6,9-10H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of (3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride?
(3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride has a molecular weight of 311.78 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-3-[2-(trifluoromethyl)phenoxy]hexan-1-amine;hydrochloride is sourced from PubChem (CID 11565842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).