(3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride

C14H20Cl2F3NO — CID 11717184

IUPAC(3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride
SMILESCCC[C@@H](CCNC)Oc1ccc(C(F)(F)F)cc1Cl.Cl
InChIInChI=1S/C14H19ClF3NO.ClH/c1-3-4-11(7-8-19-2)20-13-6-5-10(9-12(13)15)14(16,17)18;/h5-6,9,11,19H,3-4,7-8H2,1-2H3;1H/t11-;/m0./s1
InChIKeyBNFPSJKSYJEFMP-MERQFXBCSA-N
MW346.22 g/mol
LogP4.94
Rot. Bonds7

About (3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride

(3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride (PubChem CID 11717184) has the molecular formula C14H20Cl2F3NO and a molecular weight of 346.22 g/mol. Its IUPAC name is (3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride
PubChem CID11717184
Molecular FormulaC14H20Cl2F3NO
Molecular Weight346.22 g/mol
Exact Mass345.09
IUPAC Name(3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride
SMILESCCC[C@@H](CCNC)Oc1ccc(C(F)(F)F)cc1Cl.Cl
InChIInChI=1S/C14H19ClF3NO.ClH/c1-3-4-11(7-8-19-2)20-13-6-5-10(9-12(13)15)14(16,17)18;/h5-6,9,11,19H,3-4,7-8H2,1-2H3;1H/t11-;/m0./s1
InChIKeyBNFPSJKSYJEFMP-MERQFXBCSA-N
XLogP4.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride?
The IUPAC name of (3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride (CID 11717184) is (3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride.
What is the SMILES notation for (3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride?
The canonical SMILES for (3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride is CCC[C@@H](CCNC)Oc1ccc(C(F)(F)F)cc1Cl.Cl.
What is the InChIKey of (3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride?
The InChIKey is BNFPSJKSYJEFMP-MERQFXBCSA-N. The full InChI is InChI=1S/C14H19ClF3NO.ClH/c1-3-4-11(7-8-19-2)20-13-6-5-10(9-12(13)15)14(16,17)18;/h5-6,9,11,19H,3-4,7-8H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of (3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride?
(3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride has a molecular weight of 346.22 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine;hydrochloride is sourced from PubChem (CID 11717184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).