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

C14H19ClF3NO — CID 11695264

IUPAC(3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine
SMILESCCC[C@@H](CCNC)Oc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H19ClF3NO/c1-3-4-11(7-8-19-2)20-13-6-5-10(15)9-12(13)14(16,17)18/h5-6,9,11,19H,3-4,7-8H2,1-2H3/t11-/m0/s1
InChIKeyWVNAYSGGCZBLAH-NSHDSACASA-N
MW309.76 g/mol
LogP4.52
Rot. Bonds7

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

(3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine (PubChem CID 11695264) has the molecular formula C14H19ClF3NO and a molecular weight of 309.76 g/mol. Its IUPAC name is (3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine.

Molecular Properties

Compound Name(3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine
PubChem CID11695264
Molecular FormulaC14H19ClF3NO
Molecular Weight309.76 g/mol
Exact Mass309.11
IUPAC Name(3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine
SMILESCCC[C@@H](CCNC)Oc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H19ClF3NO/c1-3-4-11(7-8-19-2)20-13-6-5-10(15)9-12(13)14(16,17)18/h5-6,9,11,19H,3-4,7-8H2,1-2H3/t11-/m0/s1
InChIKeyWVNAYSGGCZBLAH-NSHDSACASA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine?
The IUPAC name of (3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine (CID 11695264) is (3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine.
What is the SMILES notation for (3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine?
The canonical SMILES for (3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine is CCC[C@@H](CCNC)Oc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine?
The InChIKey is WVNAYSGGCZBLAH-NSHDSACASA-N. The full InChI is InChI=1S/C14H19ClF3NO/c1-3-4-11(7-8-19-2)20-13-6-5-10(15)9-12(13)14(16,17)18/h5-6,9,11,19H,3-4,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine?
(3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine has a molecular weight of 309.76 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-chloro-2-(trifluoromethyl)phenoxy]-N-methylhexan-1-amine is sourced from PubChem (CID 11695264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).