(S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride

C13H14ClF6NO — CID 171234289

IUPAC(S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@@H](N)C1CC1.Cl
InChIInChI=1S/C13H13F6NO.ClH/c1-21-9-5-7(12(14,15)16)4-8(13(17,18)19)10(9)11(20)6-2-3-6;/h4-6,11H,2-3,20H2,1H3;1H/t11-;/m0./s1
InChIKeyOYIZSJSJIMKXPH-MERQFXBCSA-N
MW349.70 g/mol
LogP4.56
Rot. Bonds3

About (S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride

(S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride (PubChem CID 171234289) has the molecular formula C13H14ClF6NO and a molecular weight of 349.70 g/mol. Its IUPAC name is (S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride
PubChem CID171234289
Molecular FormulaC13H14ClF6NO
Molecular Weight349.70 g/mol
Exact Mass349.07
IUPAC Name(S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@@H](N)C1CC1.Cl
InChIInChI=1S/C13H13F6NO.ClH/c1-21-9-5-7(12(14,15)16)4-8(13(17,18)19)10(9)11(20)6-2-3-6;/h4-6,11H,2-3,20H2,1H3;1H/t11-;/m0./s1
InChIKeyOYIZSJSJIMKXPH-MERQFXBCSA-N
XLogP4.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.70
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171234263
(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171214638
(1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
CID 171234280
(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171214642
(S)-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine;hydrochloride
CID 171214666
(R)-cyclopentyl-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]methanamine
CID 171216145
(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine
CID 171234272
(S)-cyclopropyl-[3-methoxy-5-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171227973
4-[(R)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171202408
4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221960
(R)-cyclopropyl-[3-methoxy-5-(trifluoromethyl)phenyl]methanamine
CID 171208388
[3,5-bis(trifluoromethyl)phenyl]-cyclopropylmethanamine;hydrochloride
CID 171922490

Frequently Asked Questions

What is the IUPAC name of (S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride?
The IUPAC name of (S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride (CID 171234289) is (S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride.
What is the SMILES notation for (S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride?
The canonical SMILES for (S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1[C@@H](N)C1CC1.Cl.
What is the InChIKey of (S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride?
The InChIKey is OYIZSJSJIMKXPH-MERQFXBCSA-N. The full InChI is InChI=1S/C13H13F6NO.ClH/c1-21-9-5-7(12(14,15)16)4-8(13(17,18)19)10(9)11(20)6-2-3-6;/h4-6,11H,2-3,20H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride?
(S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride has a molecular weight of 349.70 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 171234289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).